109095
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.3959    0.2784   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.7006   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.2883    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.5308   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534    0.5698   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.3764   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.2470    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.4125   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5768    0.6510    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    0.5306   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.1851    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.4540   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.4781   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    0.8116    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8616   -0.1587    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.1035    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.9975   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -0.8851    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    1.1193   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.2395    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    1.1526   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    1.2918    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.9841    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.0788   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -0.7909    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -0.9960   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.1021    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    0.9917   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633    1.3859    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5627    1.2097   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.2211    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    1.1520   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -0.8165    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392   -0.8485   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -1.1169   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.0567    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    1.4870    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.4296   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227   -0.7075    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9208   -0.8802   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7310    0.5029    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941   -0.4967    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904   -0.5582   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    0.8350    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  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
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109095

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
39
1
258
176
464
58
194
223
4
256
100
500
70
495
30
36
547
113
79
72
342
63
235
457
10
117
435
389
247
27
115
127
237
539
191
37
529
9
15
470
81
61
26
64
180
18
17
562
418
555
227
209
134
20
181
508
270
2
367
14
48
415
77
542
5
417
197
186
541
172
60
38
534
300
185
381
155
488
374
136
423
110
44
521
55
483
327
89
516
316
101
350
305
262
57
422
214
236

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
13 0.66
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001AA2700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.6849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18343864416657417373
11315181 36 17632580466150671339
11638347 137 16732979804742748786
14123256 10 18343021090279057697
14251764 18 18186517700382147752
14251764 46 18410012139015180915
15690457 1 12468357968227258313
17834076 25 18410575084689478669
20735858 18 15430034357540798656
21150785 3 15985105214758439481
22224240 67 18040997353652484058
232437 2 18409449184782934899
23521765 1 18341895194698759373
33684 2 18410855460128161800
4325135 7 18342738520259779541
59682541 35 18334577970902309817
67123 10 18410855477308030981
8209 1 17988925573908877996

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
28.59
0.93
0.61
4.5
0.16
0
-4.26
1.71
-0.21
-0.01
0.02
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.454

>  <PUBCHEM_SHAPE_VOLUME>
203.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
