65575
 OpenBabel05082101303D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -3.1720    0.1410   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.5228    0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7108   -0.8851   -0.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5841   -1.4904    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.2587    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0513    0.4281    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.6544    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2855    1.6241   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.7711   -0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0510   -1.5921   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.4499   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.3506   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -2.6233    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.1246   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    2.0138    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.9181    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.7659   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.6134    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.4027    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.1865    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.4061    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    1.7301   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    2.5903   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.3695   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -2.0463    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.7358   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.1357   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    2.2719   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    0.6693   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -2.9870    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.4793    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.3066    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -3.0085   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.4474   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4520   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    2.3058   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    2.7883    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    1.9941    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    2.5181    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.5230    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.5939    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -0.2492    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  1  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65575

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
5 2 3 7 10 11 rings
8 2 3 4 5 6 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0001002700000001

>  <PUBCHEM_MMFF94_ENERGY>
77.3926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192715535859108419
10863032 1 18343018925625940703
10948715 1 18413109433311616209
10967382 1 18410575097711693068
12138202 97 18188482596496530710
12423570 1 17043436550361751411
12491281 212 18412833481610120248
12524768 44 18334579031653684580
12808571 1 18271244902640762473
13024252 1 14129600216661831712
13140716 1 18336267846958927778
13172582 1 18261119534256891816
13380535 76 18411414055401502394
144361 1 18341886450145552659
14614273 12 18265607869823570060
14817 1 16550645755187877371
15309172 13 18262525796838919473
15490181 7 18190447281956978174
15557651 10 18118130177399868468
15775835 57 18265341603120274262
15881359 60 18118417360657245187
16945 1 18273494584893081002
18186145 218 18200595769997283572
20511035 2 18191331345135023078
20525323 117 18193272120892504168
21501502 16 18339918316153076310
21524375 3 18337956683944806459
21947302 44 18413667998345885008
22344851 12 11860062535878432567
22344851 262 18263364857312635764
22344851 341 18411129212769960050
22802520 49 18411145748620811806
2334 1 18408887364426712606
23388829 49 17689999359248552860
23402539 116 18119793953294091799
23419403 2 15693200489790351163
23559900 14 18202277040121147448
25 1 18124887758747763456
2748010 2 18334588939916487055
3060560 45 17911230625173823517
353137 74 18191850413592483391
5084963 1 18341324496597903849
528886 8 18196088846123040425
63268167 104 18197221351742305826
69090 78 18411132541369172405
81228 2 18190462859792980339

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4
2.58
1.16
1.15
0.8
-0.09
-1.57
0.22
-0.26
-0.1
-0.35
0.05
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.91

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
