6437243
 OpenBabel05082101313D

 51 53  0  0  1  0  0  0  0  0999 V2000
    3.9238    0.6526   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.5466   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.5807    0.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4447    0.2457    0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5244    0.8283    1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1897   -0.5927   -0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5018    0.8617   -0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0329    0.7924   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    1.7288    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.7279    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.7204    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.6962   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.3472   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -0.4627   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.5110    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.3138    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    1.9130   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.3516   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    0.2496   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -0.2344    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    0.1635    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.0527    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    1.0868    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.2440   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    0.1190   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.7799   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    2.7234    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    1.8261    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.9283    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424   -1.5460    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -2.6323    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -1.7501    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.1057    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.8527   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4682   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.6624   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.6480   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.0365   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -1.4638    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.9865    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.7048    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.6395    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    2.0267   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.2010   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -0.0262   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    1.3441   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999    0.1954   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -1.3246    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141   -0.1327    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -0.3240    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459    1.2469    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  1  0  0  0
  5  9  1  0  0  0  0
  5 23  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  6  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437243

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
152
73
237
6
286
232
76
259
126
100
270
148
224
131
249
263
201
3
283
164
150
46
268
38
218
30
158
225
80
75
280
278
245
25
70
119
257
195
125
228
238
35
285
275
8
61
271
216
2
42
274
36
282
254
57
222
10
74
1
220
117
253
190
202
9
91
213
120
67
12
66
196
277
64
188
96
248
34
83
49
21
211
94
90
191
212
219
231
82
180
68
269
72
113
166
208
153
210
203
78
281
250
151
142
267
31
256
95
244
28
163
115
168
81
62
261
20
13
159
266
173
252
200
44
32
172
11
105
118
189
99
156
247
107
234
14
185
169
217
170
165
48
79
221
37
52
160
4
227
47
255
226
24
69
235
89
167
246
174
39
182
136
279
260
92
51
230
193
258
239
146
177
242
43
59
209
243
123
233
86
98
108
184
40
178
132
264
147
101
241
53
197
97
58
65
199
121
171
71
236
161
145
15
111
186
240
45
87
206
187
229
17
16
29
262
112
114
137
134
138
155
106
7
55
179
60
149
144
273
140
54
56
88
207
77
154
129
130
192
198
85
124
183
93
33
215
181
116
223
204
276
194
19
84
26
104
176
141
272
103
251
205
110
18
128
122
27
214
133
284
41
127
22
162
143
23
135
50
175
139
157
109
63
265
102

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.09
13 0.14
14 -0.29
15 -0.28
16 0.42
17 0.14
18 0.66
19 0.06
2 -0.57
22 0.1
23 0.1
3 -0.19
39 0.15
4 -0.19
5 -0.19
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
1 21 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062397B00000049

>  <PUBCHEM_MMFF94_ENERGY>
69.9749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 14548749377840024458
10366900 7 14129337442447735021
11089746 13 16917343749619027976
11315181 36 18343020008474923697
12091667 2 18413388748056816686
12166972 35 17561079245986152481
12236239 1 16805042921908178316
12516196 113 16773794797236336736
13288520 33 17458067097212976627
13533116 47 15841278052413102494
13631057 29 9294992562769484885
14251752 14 17531240630870235212
14251764 18 18202280320758580830
14856354 85 17313394434650122075
15183329 4 18343585140366430268
15716309 27 15936128568974276850
15788980 27 14189575243057012246
17093844 174 18341606027435634801
17844677 252 17385447622004054172
17980427 23 14548747230514320128
18927931 339 18202007637949105797
19489759 90 14117519826789198759
200 152 8142085343233692711
20567600 75 16558477392145742020
21150785 3 16271635758997820828
220451 1 17918279757729205670
23035841 295 13190339058707522320
23081809 10 18114462344781803982
23198884 109 16487256564921047511
23402539 116 13614526246514372514
23536379 177 16660361472527778444
23559900 14 17418082256929955138
300161 21 17918270948635230422
3004659 81 18040158410155338390
328310 630 15625944295922472090
3545911 37 18342458140874158687
4073 2 18270679878914885218
4169191 19 16988271106123756840
4325135 7 11530483333010697386
542803 24 18335424568874766748
7226269 152 16271934778858076179

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
18.49
1.53
1.27
29.68
0.03
0.15
-0.89
2.28
-1.46
-0.01
-0.57
-0.22
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
874.227

>  <PUBCHEM_SHAPE_VOLUME>
247

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
