95397
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
    1.0499   -0.7192    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.0417    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.1720    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    2.1591    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.1803    1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3489    1.7025   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.5801   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    1.1815   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.1559   -0.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5219    1.0336   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.2298   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.0317    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.6211   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -1.3903   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.4589    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.5874    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.0656    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.3741   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    3.1174    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.8726    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.5316   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.8763   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    2.5292    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.8269    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.2745   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.9658   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.0641   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.9917   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    0.7681   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.6586   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.7349   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.1189    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.2700    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -2.7844    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -3.2360   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -2.9804   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6946   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -1.3516   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -3.4224    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -2.5798    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -2.2011    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95397

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
740
13
467
260
747
16
618
100
505
721
736
15
603
6
223
142
47
773
737
649
71
257
101
720
7
425
161
758
2
318
553
690
366
579
503
125
226
786
3
262
793
18
141
246
573
561
152
70
95
683
672
145
12
695
158
803
465
202
24
607
515
237
112
4
800
130
764
576
57
85
575
508
435
367
686
406
62
291
728
286
569
25
275
93
308
184
676
111
593
755
645
749
14
722
43
554
637
195
192
201
162
617
634
511
277
519
546
170
486
584
768
570
212
605
756
431
481
58
302
355
531
39
21
516
528
771
210
266
797
429
251
52
774
68
169
540
779
186
600
194
198
717
473
250
658
696
160
447
377
619
477
507
244
97
274
219
402
134
353
332
356
652
241
42
766
534
385
674
417
295
175
84
475
329
346
379
322
646
479
384

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
2 -0.56
5 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
5 1 2 5 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000174A5000002E4

>  <PUBCHEM_MMFF94_ENERGY>
27.1725

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18273205405061760397
11471102 22 17774708788631913748
117890 22 18339085994483300771
12500047 106 18261664875393123389
13533116 47 18131633405198837265
14251705 54 18193562392136485923
14251740 79 17615991914467900614
14251745 187 18408888442500654803
15375358 24 18339343189809524597
15635459 17 18411415103384254079
19766037 51 18342187626274257461
20201158 50 18412819162420965085
20442098 301 18341610486059950975
20645477 70 17901661893758692103
22721475 48 18411417293664542213
568465 68 17987782086279692360
81228 2 17839165325675396880
8809292 202 18336263449055003467
9709674 26 18411129269284523093

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.47
2.72
1.29
4.09
1.05
0.18
2.34
0.09
0.32
-0.03
-0.31
-0.03
1.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.011

>  <PUBCHEM_SHAPE_VOLUME>
182.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
