6437020
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -1.0751    1.1613    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    1.3383   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.3929    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1785    0.3556    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.5225    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.0756   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.2950   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -0.4428    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    0.7519   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.5281    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.4560    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.6560   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.7652   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    1.4245    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.6080    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.6708    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.5630    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -0.2405    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.1883   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.9472   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.7579   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    2.3327    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    1.1109   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.9597    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.5953    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.9297   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.4526    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.0931    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    0.0590    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.6069    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.2025   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.8303   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -2.4479   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437020

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
244
348
745
136
311
673
68
725
399
549
359
635
132
531
562
92
546
147
773
85
648
352
142
706
688
313
632
2
202
431
3
216
436
36
703
211
455
21
80
291
361
783
332
39
53
665
174
4
385
320
533
289
722
714
34
6
597
23
76
815
245
139
770
48
343
264
220
27
231
365
328
628
305
91
700
213
255
594
295
428
377
649
743
681
99
595
260
111
277
192
96
767
87
217
193
690
752
271
388
645
491
559
226
762
12
77
272
356
175
187
47
544
158
32
110
331
22
55
407
308
275
100
293
791
14
372
810
61
739
748
395
437
779
429
270
716
7
13
177
253
180
162
757
382
246
166
276
547
627
457
88
45
434
689
5
102
374
33
8
239
79
481
730
449
119
86
510
38
19
9
141

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.12
11 0.14
12 -0.29
13 0.14
2 -0.57
30 0.15
7 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0062389C0000015C

>  <PUBCHEM_MMFF94_ENERGY>
30.7917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18336264634450250392
14577589 140 18336819823323713461
15375358 24 17632856399986625540
15375462 189 18409166632054075146
19422 9 17603874402791052989
20112054 13 16056607542449709482
20201158 50 17632856421545760782
20279233 1 17917710184450722252
20300324 65 12468352466252748210
20645464 45 17561083617977717327
20645476 183 17749098955455630115
21061003 4 18060135453050996929
22959321 94 18413670218791327194
232386 152 18411417349741664862
23402539 116 17845925260601254341
23559900 14 18342448211410833082
3248919 1 17418093243314087352
3286 77 16298674966138604318
4175511 318 18041832913806995109
465052 167 18116450313392397211
58051976 100 17895192160412301196

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.85
1.53
1.23
6.82
0.32
0.16
1.51
-2.01
-1.03
0.36
-0.22
0.07
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.609

>  <PUBCHEM_SHAPE_VOLUME>
160.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
