Mercurial > repos > bgruening > eden_toolbox

annotate test-data/3_molecules.sdf @ 1:64a1fb09b10d draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bgruening
date Wed, 04 Sep 2013 07:59:08 -0400
parents 99091a5d5c84
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
1
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
2 Chemfp
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
3
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
4 21 21 0 0 0 0 0 0 0 0999 V2000
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
5 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
6 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
7 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
8 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
9 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
10 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
11 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
12 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
13 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
14 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
15 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
16 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
17 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
18 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
19 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
20 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
21 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
22 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
23 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
24 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
25 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
26 1 5 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
27 1 12 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
28 2 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
29 2 21 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
30 3 11 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
31 4 12 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
32 5 6 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
33 5 7 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
34 6 8 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
35 6 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
36 7 9 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
37 7 14 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
38 8 10 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
39 8 15 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
40 9 10 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
41 9 16 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
42 10 17 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
43 12 13 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
44 13 18 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
45 13 19 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
46 13 20 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
47 M END
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
48 > <PUBCHEM_COMPOUND_CID>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
49 2244
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
50
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
51 > <PUBCHEM_CONFORMER_RMSD>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
52 0.6
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
53
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
54 > <PUBCHEM_CONFORMER_DIVERSEORDER>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
55 1
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
56 11
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
57 10
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
58 3
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
59 15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
60 17
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
61 13
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
62 5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
63 16
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
64 7
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
65 14
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
66 9
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
67 8
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
68 4
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
69 18
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
70 6
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
71 12
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
72 2
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
73
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
75 18
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
76 1 -0.23
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
77 10 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
78 11 0.63
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
79 12 0.66
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
80 13 0.06
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
81 14 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
82 15 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
83 16 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
84 17 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
85 2 -0.65
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
86 21 0.5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
87 3 -0.57
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
88 4 -0.57
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
89 5 0.08
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
90 6 0.09
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
91 7 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
92 8 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
93 9 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
94
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
95 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
96 3
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
97
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
98 > <PUBCHEM_CONFORMER_ID>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
99 000008C400000001
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
100
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
101 > <PUBCHEM_MMFF94_ENERGY>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
102 39.5952
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
103
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
104 > <PUBCHEM_FEATURE_SELFOVERLAP>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
105 25.432
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
106
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
107 > <PUBCHEM_SHAPE_FINGERPRINT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
108 1 1 18265615372930943622
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
109 100427 49 16967750034970055351
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
110 12138202 97 18271247217817981012
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
111 12423570 1 16692715976000295083
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
112 12524768 44 16753525617747228747
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
113 12716758 59 18341332292274886536
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
114 13024252 1 17968377969333732145
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
115 14181834 199 17830728755827362645
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
116 14614273 12 18262232214645093005
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
117 15207287 21 17703787037639964108
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
118 15775835 57 18340488876329928641
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
119 16945 1 18271533103414939405
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
120 193761 8 17907860604865584321
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
121 20645476 183 17677348215414174190
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
122 20871998 184 18198632231250704846
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
123 21040471 1 18411412921197846465
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
124 21501502 16 18123463883164380929
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
125 23402539 116 18271795865171824860
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
126 23419403 2 13539898140662769886
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
127 23552423 10 18048876295495619569
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
128 23559900 14 18272369794190581304
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
129 241688 4 16179044415907240795
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
130 257057 1 17478316999871287486
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
131 2748010 2 18339085878070479087
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
132 305870 269 18263645056784260212
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
133 528862 383 18117272558388284091
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
134 53812653 8 18410289211719108569
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
135 7364860 26 17910392788380644719
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
136 81228 2 18050568744116491203
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
137
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
138 > <PUBCHEM_SHAPE_MULTIPOLES>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
139 244.06
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
140 3.86
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
141 2.45
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
142 0.89
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
143 1.95
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
144 1.58
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
145 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
146 -1.85
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
147 0.38
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
148 -0.61
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
149 -0.02
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
150 0.29
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
151 0.01
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
152 -0.33
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
153
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
154 > <PUBCHEM_SHAPE_SELFOVERLAP>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
155 513.037
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
156
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
157 > <PUBCHEM_SHAPE_VOLUME>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
158 136
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
159
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
160 > <PUBCHEM_COORDINATE_TYPE>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
161 2
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
162 5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
163 10
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
164
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
165 $$$$
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
166 2244
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
167 OpenBabel09021316243D
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
168
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
169 21 21 0 0 0 0 0 0 0 0999 V2000
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
170 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
171 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
172 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
173 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
174 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
175 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
176 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
177 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
178 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
179 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
180 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
181 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
182 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
183 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
184 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
185 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
186 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
187 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
188 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
189 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
190 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
191 1 5 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
192 1 12 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
193 2 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
194 2 21 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
195 3 11 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
196 4 12 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
197 5 6 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
198 5 7 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
199 6 8 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
200 6 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
201 7 9 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
202 7 14 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
203 8 10 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
204 8 15 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
205 9 10 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
206 9 16 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
207 10 17 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
208 12 13 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
209 13 18 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
210 13 19 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
211 13 20 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
212 M END
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
213 > <PUBCHEM_COMPOUND_CID>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
214 2244
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
215
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
216 > <PUBCHEM_CONFORMER_RMSD>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
217 0.6
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
218
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
219 > <PUBCHEM_CONFORMER_DIVERSEORDER>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
220 1
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
221 11
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
222 10
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
223 3
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
224 15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
225 17
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
226 13
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
227 5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
228 16
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
229 7
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
230 14
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
231 9
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
232 8
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
233 4
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
234 18
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
235 6
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
236 12
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
237 2
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
238
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
239 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
240 18
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
241 1 -0.23
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
242 10 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
243 11 0.63
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
244 12 0.66
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
245 13 0.06
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
246 14 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
247 15 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
248 16 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
249 17 0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
250 2 -0.65
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
251 21 0.5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
252 3 -0.57
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
253 4 -0.57
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
254 5 0.08
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
255 6 0.09
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
256 7 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
257 8 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
258 9 -0.15
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
259
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
260 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
261 3
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
262
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
263 > <PUBCHEM_PHARMACOPHORE_FEATURES>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
264 5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
265 1 2 acceptor
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
266 1 3 acceptor
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
267 1 4 acceptor
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
268 3 2 3 11 anion
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
269 6 5 6 7 8 9 10 rings
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
270
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
271 > <PUBCHEM_HEAVY_ATOM_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
272 13
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
273
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
274 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
275 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
276
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
277 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
278 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
279
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
280 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
281 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
282
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
283 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
284 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
285
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
286 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
287 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
288
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
289 > <PUBCHEM_COMPONENT_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
290 1
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
291
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
292 > <PUBCHEM_CACTVS_TAUTO_COUNT>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
293 1
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
294
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
295 > <PUBCHEM_CONFORMER_ID>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
296 000008C400000001
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
297
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
298 > <PUBCHEM_COORDINATE_TYPE>
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
299 2
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
300 5
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
301 10
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
302
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
303 $$$$
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
304
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
305
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
306 21 21 0 0 0 0 0 0 0 0999 V2000
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
307 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
308 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
309 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
310 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
311 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
312 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
313 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
314 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
315 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
316 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
317 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
318 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
319 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
320 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
321 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
322 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
323 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
324 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
325 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
326 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
327 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
328 1 5 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
329 1 12 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
330 2 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
331 2 21 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
332 3 11 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
333 4 12 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
334 5 6 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
335 5 7 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
336 6 8 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
337 6 11 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
338 7 9 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
339 7 14 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
340 8 10 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
341 8 15 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
342 9 10 2 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
343 9 16 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
344 10 17 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
345 12 13 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
346 13 18 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
347 13 19 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
348 13 20 1 0 0 0 0
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
349 M END
99091a5d5c84 Uploaded
bgruening
parents:
diff changeset
350 $$$$