15461361
 OpenBabel05082101323D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.5987    0.2110    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -1.5691    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    0.3155   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -0.5861   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -0.4809   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    0.5471    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -0.3771   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.3359    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914    0.4365    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -0.4691    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.8306    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.3679   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    0.1737   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.0350    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    0.9239   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.2179    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.2332   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.1720   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    0.3038    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    1.5843    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.9979   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757    1.1184    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249   -0.5797    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848    0.6974    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    2.3402    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.1545   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    2.1804    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.4558   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.0810    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.2559   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.2831   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  9  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
15461361

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
798
120
188
439
824
45
67
734
87
418
675
21
483
598
362
2
812
7
486
443
631
69
535
269
356
783
350
90
178
36
180
62
54
391
573
776
702
370
25
217
460
183
349
777
411
13
198
149
173
388
747
18
292
687
664
448
333
5
332
288
715
22
554
99
720
650
11
39
678
600
755
792
581
834
6
395
65
235
618
4
508
300
24
761
653
424
376
643
231
187
8
52
512
520
211
76
324
44
105
674
31
286
736
589
398
71
314
467
97
532
3
47
538
596
55
200
34
523
299
827
208
19
42
463
251
14
32
784
586
405
592
572
461
126
723
43
696
17
334
266
578
726
10
722
386
558
195
168
319
509
326
27
275
449

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.71
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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <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>
00EBEBF100000078

>  <PUBCHEM_MMFF94_ENERGY>
17.1667

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411421704495696089
11401426 45 10952048952982406935
11796584 16 15985107418614778942
124424 183 13758071913437200831
12815109 37 12535628271642271606
13237642 15 16660082217674723901
14123238 8 13118002201584944063
1420 363 16298390145139711859
14251718 22 13695591061302963924
14251731 8 15626225723211423596
14252887 29 17240766147017049251
14445660 50 18411979191730784215
17834072 33 18271238422031004783
17834072 8 14908183040511268557
17834076 25 18040719168905259745
18186145 218 18338504322324084292
1986462 14 15697993076835149221
20621476 66 17346325886102250937
20645477 70 17824800301106213631
21503847 285 18272087222995046560
22485316 2 15195279850508533542
23218964 4 16272211864177619790
23402539 116 14045737106495174873
23402655 69 18335973190754050340
23557571 272 15864338100527888895
32948 21 16056883519847188785
42788 4 17275384317535045758
449060 50 17603304855773224327
474229 33 15068627097414861449
57005193 9 10231755591434354444
6430166 295 16702302347610988837

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
12.48
1.17
0.99
5.4
0.3
-0.05
2.18
-1.12
-0.45
-0.07
0.56
-0.15
-0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.849

>  <PUBCHEM_SHAPE_VOLUME>
159.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
