5281522
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.3934   -0.3522    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.4541    0.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6824    0.7356   -0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1491    1.1291   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.8115    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1300   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -0.5560    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.8100   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.9951    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    1.9605    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.1515   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.8445    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.6698   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0781    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.7774   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.2034    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    0.3716   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    1.5388   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.8151    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -2.6021    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.9762   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.8078   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -2.2035   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.0029   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0334    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -1.6071    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -0.2593    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.8295    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -3.0510    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    2.0789    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    2.9057    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    1.2881    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.1843    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    2.5833   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    3.4845   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.6086   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.0111   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1180   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -2.7043   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  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 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281522

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096F200000001

>  <PUBCHEM_MMFF94_ENERGY>
35.2357

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342736286871354976
13172582 1 18335710441750282634
14181834 199 17905874126324137925
14251745 187 18199488592301446430
14614273 12 18265888064725855659
14617773 55 18272379705851312025
14761567 1 17617952769022241295
14817 1 14298884536174034385
15001771 113 18266756855095264993
15490181 7 17976820887385126570
15775835 57 18123204406366367945
15881359 60 18115870698548862801
16945 1 18200603500911756833
19930374 2 18118113676204199432
20388701 513 18337092519714227858
20871998 184 17972329416555976645
21501502 16 18342749511492384092
22112679 90 18339375139765108944
22802520 49 18127157249648077942
2334 1 18265339584438120290
23388829 49 18126849532236318933
23402539 116 18270945947079014206
23419403 2 17553151805577875897
23559900 14 18131352969488174090
241688 4 18408324397341051017
2748010 2 18337115686356541042
2897 32 17905337569039754185
5255222 1 18123196697158508282
63268167 104 18043529623441352119
81228 2 18410576162763186962

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.42
2.65
1.32
1.65
0.81
0
-1.89
0.05
-1.17
-0.61
-0.15
0.19
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
626.795

>  <PUBCHEM_SHAPE_VOLUME>
180.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
