111376
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.4563   -0.2739    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.3860    0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4765    0.2331   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    0.1196   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3384   -0.8759   -0.2377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3385    0.4661    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.3773   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    1.2288   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.8534    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -1.9499    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.8500   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.9439    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -1.5180   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    1.3435    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.6882   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.3066    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.2988    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -0.6115   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.3546   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    1.4462   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.9765   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    2.1805   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.3994    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.4177    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.8276    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -2.9677    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -1.6260   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -0.4197   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.3293   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    1.4103   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    0.2354    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    1.7299    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.7906   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -2.0606   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -2.2342   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.9271    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.4975    2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    0.2414   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.4911   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.0535   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    1.7865    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    0.5384    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  1  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  1  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111376

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
5
13
10
4
14
7
9
8
1
12
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
14 -0.3
15 0.28
2 0.14
36 0.15
37 0.15
4 0.14
5 0.28
6 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 11 12 hydrophobe
6 2 3 4 6 7 8 rings
6 2 4 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001B31000000005

>  <PUBCHEM_MMFF94_ENERGY>
128.6808

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.877

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17489591134383151519
10948715 1 18343023259406295229
11132069 177 18187642539711812092
12423570 1 14065642699010820195
12491281 212 17894352180773313812
13024252 1 14056995057243258872
13172582 1 17749401359718147325
13299463 15 18190463753336036263
13571099 52 18335420136378872588
13581323 91 16515689943941512376
14251745 187 18338506564381408795
15219456 202 18115020793055669396
15375462 478 15936405641588474924
15775835 57 18410854352089967975
16945 1 17168435891111693807
18186145 218 18336832974429112901
19765921 60 18412543189028413635
200 152 17917992767813851374
20525323 117 18040710325483389773
20645476 183 16271921619041461733
21501502 16 18263348214329967129
22344851 262 17676491682855151134
22802520 49 17681551433634543327
23402539 116 18040985285026250567
23419403 2 17694218176769256731
23493267 7 15841562859603692535
23557571 272 18116171002287678650
23559900 14 18409169914057974226
25 1 18272650142846630528
2748010 2 18043273334142926498
296302 2 18410577296597772521
528886 8 18040720242778978555
6333449 129 18114179795324693280
69090 78 17967245420806926864
7364860 26 18117835500063448882

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.25
1.87
1.5
1.96
0.54
0.03
-1.82
0.43
0.29
-0.1
-0.19
-0.11
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.937

>  <PUBCHEM_SHAPE_VOLUME>
191.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
