66751
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.9498    1.2381   -0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.9716   -1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.3967    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.0523    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.6369   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.0680    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3288    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -0.8493   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    1.5249   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -1.8788   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.0542   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.2212   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.4375    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.8453   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.5944    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    0.6882    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -0.5317    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    2.0474    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    1.7079    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.3115    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -0.1367    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    1.0534   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.6911   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -2.0730    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.0428   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.9636    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.2965    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.9073    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.1427   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.9161   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    2.5704   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.8217   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159   -2.8935   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -1.7044   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2713    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    1.8006   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -2.5439    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    1.5147    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -0.6540    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66751

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
288
30
244
119
229
3
358
74
127
180
365
15
348
508
7
404
28
25
602
31
2
224
12
472
268
571
614
285
47
38
46
350
319
463
489
20
6
323
568
60
552
29
94
352
107
23
502
396
606
58
219
315
157
5
19
584
466
190
316
32
530
42
269
367
81
26
21
515
117
48
70
14
252
142
587
220
129
45
257
512
256
458
578
615
329
583
241
481
397

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000104BF0000001E

>  <PUBCHEM_MMFF94_ENERGY>
27.4145

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 14490473075851145194
12596602 18 17917429881963238667
12633257 1 15769771381797421160
12670546 177 8502383238823981801
13402501 40 18411422774402164270
13533116 47 17989486338098407952
13675066 3 18340477954254507609
13914758 101 16988280864157401721
13955234 65 18201432641077084920
14123256 34 18335713727743577434
14211702 104 18119250808121317675
14251731 8 18187926149128883421
14251732 14 16443355290010901026
14251740 57 18336830908882438534
14251758 9 18272649026149624893
14251764 30 18336550413538475862
14341114 176 18409733984227817745
14420673 8 18337113367069413762
14528608 73 9367350340038711576
14617045 38 18040437667964086610
17959699 21 11095619900119662867
1813 80 16877937265221340372
193927 3 18187368748278489808
21150785 3 12973891442153237643
212916 134 13758354475156610764
21682296 61 18130794399626461374
2215653 11 18410284783602512863
22765269 38 7997678780408434406
22950370 63 17967533458688948520
23016692 55 18186526484012280846
23402539 116 18337944697767386501
23559900 14 18335136522566834405
239999 70 18333729144195110816
2767999 5 12031788058813846626
2916195 48 9583512105888350622
328317 168 10519982681888254440
351380 180 12031788071899156514
351380 3 17676485042783029266
42 15 18334855047779845953
4325135 7 8718820977528284569
43658 37 8070021169337639172
465052 167 18412269436930506214
474 4 14117520994914860481
5312625 73 11674891003832361022
543368 44 10737282442441882447
56616090 46 18115860803324183717
5924683 9 17915169338102930319

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
14.26
1.95
1.13
4.48
0.05
-0.11
6.59
-1.66
1.25
0.17
0.9
0.08
1.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
671.124

>  <PUBCHEM_SHAPE_VOLUME>
200.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
