15607
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4901    0.5050   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.6205    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -1.2063    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9762   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -2.2977    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.1290    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.9824   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    0.4212   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.6551   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    1.5699   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.6539    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    1.2362    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    0.6282    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.6615   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.5204    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -0.2720    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.9098   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6892   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -3.2443    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.4669    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.1535    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0538    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -2.7963   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.9826   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -0.4871   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.6751   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.1933   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.4928   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    2.4894   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    1.7599   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.4982    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.7662    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.2789    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    1.1949    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    2.0109    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621    1.4320   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    1.9069    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    2.5073   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15607

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
323
176
766
59
337
9
625
494
755
11
253
244
24
36
18
507
413
185
121
214
756
71
476
787
661
37
53
717
161
26
456
235
8
239
725
559
92
42
332
78
460
22
259
574
758
7
711
4
801
796
81
753
539
633
95
236
492
529
480
208
119
52
106
713
531
110
43
91
192
87
166
483
25
2
226
433
805
129
93
142
737
169
386
716
123
133
406
68
614
581
557
109
364
12
228
65
750
687
543
179
20
286
60
14
703
524
479
319
54
504
182
619
636
568
705
305
72
177
277
704
231
428
365
19
436
498
621
569
373
64
426
180
789
702
437
266
765
159
108

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
14 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00003CF700000143

>  <PUBCHEM_MMFF94_ENERGY>
7.0724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408606967465811228
122479 349 18335419114234977042
12596602 18 15140681371317020917
12616999 72 16414909752207189727
12892183 10 14996550768439457063
13955234 65 17973446504007801011
14123255 352 18334575754456468253
14123256 34 9223234086953774120
1420 369 8718835301059613028
14251752 14 13614254629057266435
14251764 30 12468628371031403520
14251764 75 17898590918284551388
14252887 29 13262388939221290984
15061688 2 18409450292916269222
15188451 53 13623822661136968729
15501527 16 18334860540831968977
17834072 32 18336548325667106604
193927 3 9367343777713597029
20281475 54 9583519845224680811
20374829 77 10663825165447755183
20388580 30 11743830391484331835
20432913 95 11241970356659028117
20605781 2 18409450280284191653
20621476 21 11386903556022847736
20621476 66 18188212117538554708
20621476 91 17241065292196020281
20645477 56 18408888426001247895
20724930 31 9223230749953666974
20871998 22 9871457712655234619
20871999 31 17417516004595401007
212847 35 18409726249329022354
21354914 76 8286196171538084443
23402655 69 18059855069027270446
23500284 214 18259985985377337515
23557571 272 18341902947510731391
23590187 135 10447933849815641100
270888 7 18408603673215742044
2838139 119 18341322344914611060
2916195 48 18259704480647007533
328317 168 18409725158365235063
4259306 186 11527951153342243757
449060 62 18409727335507550023
465052 167 9006763320414922513
474 4 18408324380488209757
5352402 22 12107779683954701328
59682541 35 18187377571175193721
59682541 52 17274270422077828508
77188 2 17398383135834909226
83771 10 8862943883227951782
94968 8 10447919581559906239

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.65
2.23
1
5.41
0.5
0.02
-11.67
-0.55
-0.68
0.07
0.16
0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.888

>  <PUBCHEM_SHAPE_VOLUME>
176.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
