6435033
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.7703   -1.4300   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.1524    1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -2.0251   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -2.3882    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.6537    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.7184   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.3474   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    0.5633    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.3516    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.6313    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.4115    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.5675   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -0.2383   -2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.0762   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.7596    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.4852    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -3.3615   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -0.4958    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.1416   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    1.6632    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.1912   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    3.6400    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    2.7018   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    2.2720    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    2.0290    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.0796    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.7794    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.2219   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.2250   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.2124   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.2575   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435033

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
391
169
205
405
232
39
392
9
465
371
66
433
490
67
491
218
365
272
206
86
126
245
139
431
202
270
349
103
444
214
127
5
343
450
197
400
211
128
374
8
215
448
132
153
2
187
369
57
342
19
36
196
483
48
318
229
359
168
354
149
107
22
250
95
209
437
376
10
25
52
165
18
325
176
79
135
31
401
179
11
46
44
74
16
404
34
182
30
481
203
489
279

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
11 0.14
12 -0.29
13 0.14
18 0.15
2 -0.57
21 0.15
28 0.15
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
8 -0.12
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006230D900000187

>  <PUBCHEM_MMFF94_ENERGY>
22.9653

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17326062148795317795
13132413 78 17621309139882624538
13764800 53 18261969491637573265
13839132 238 18412823599011483684
15775835 57 17676493873098815309
16945 1 18118968237325780146
17357990 137 17604161392732489020
19837323 101 18337120037395827787
20344682 1 17342377719882066623
22802520 49 18129679546338197279
23402539 116 17983842660513543519
23419403 2 13171733878714175239
23557571 272 18127417975426310670
25610 171 18048045347745782955
305870 269 18261948544728649234
430814 3 17751103360773546727
549884 4 17772476677154048213
81228 2 18123482823711797547

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.82
2.57
1.46
0.01
0.1
0.51
2.01
0
1.54
-0.31
-0.99
-0.02
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.771

>  <PUBCHEM_SHAPE_VOLUME>
157.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
