92770
  DSViewer          3D                             0

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.0250   -1.8816    0.2517 O   0  0  0  0  0  0  0  0  0  1
   -1.1687   -2.3748    0.2965 O   0  0  0  0  0  0  0  0  0  2
   -0.5981   -0.1863   -0.5253 C   0  0  2  0  0  0  0  0  0  3
    0.4978    0.8870   -0.3933 C   0  0  1  0  0  0  0  0  0  4
   -1.8443    0.4209    0.1713 C   0  0  1  0  0  0  0  0  0  5
    0.0155    1.8084    0.7278 C   0  0  0  0  0  0  0  0  0  6
   -1.4800    1.8738    0.4775 C   0  0  0  0  0  0  0  0  0  7
    1.8725    0.3486   -0.1817 C   0  0  0  0  0  0  0  0  0  8
   -3.1082    0.3081   -0.6707 C   0  0  0  0  0  0  0  0  0  9
   -0.2822   -1.5543    0.0627 C   0  0  0  0  0  0  0  0  0 10
    2.0449   -0.9465    0.0917 C   0  0  0  0  0  0  0  0  0 11
    3.0258    1.2967   -0.3083 C   0  0  0  0  0  0  0  0  0 12
   -0.7851   -0.3605   -1.5936 H   0  0  0  0  0  0  0  0  0 13
    0.4981    1.4638   -1.3302 H   0  0  0  0  0  0  0  0  0 14
   -2.0277   -0.0881    1.1273 H   0  0  0  0  0  0  0  0  0 15
    0.4769    2.7999    0.6817 H   0  0  0  0  0  0  0  0  0 16
    0.2217    1.3798    1.7165 H   0  0  0  0  0  0  0  0  0 17
   -2.0256    2.2622    1.3429 H   0  0  0  0  0  0  0  0  0 18
   -1.6922    2.5259   -0.3785 H   0  0  0  0  0  0  0  0  0 19
   -3.3525   -0.7412   -0.8648 H   0  0  0  0  0  0  0  0  0 20
   -3.9588    0.7635   -0.1529 H   0  0  0  0  0  0  0  0  0 21
   -2.9915    0.8122   -1.6360 H   0  0  0  0  0  0  0  0  0 22
    3.0035   -1.4205    0.2529 H   0  0  0  0  0  0  0  0  0 23
    3.9881    0.7913   -0.1731 H   0  0  0  0  0  0  0  0  0 24
    2.9579    2.0877    0.4450 H   0  0  0  0  0  0  0  0  0 25
    3.0306    1.7599   -1.3002 H   0  0  0  0  0  0  0  0  0 26
  1 10  1  0  0  0
  1 11  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92770

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
7
5
4
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.66
11 -0.07
12 0.14
2 -0.57
23 0.15
3 0.06
4 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00016A6200000001

> <PUBCHEM_MMFF94_ENERGY>
25.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.345

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18049162473018557502
12423570 1 13588667287991936516
13380535 76 18411696599841017510
16945 1 18410579504290161904
18185500 45 17547009628597603211
193761 8 17546727513755434261
21040471 1 18410578361976378868
22802520 49 17986419791694657222
2334 1 17691404534919238624
23552423 10 18122627145745543909
23559900 14 18270687597282495612
241688 4 17184467616653212906
2748010 2 17836361918831853620
2897 32 18266742368028131316
5084963 1 17986387785139418168
528862 383 18188202105030355642
528886 8 18337385036677543872
53812653 166 18269834392288704001
63268167 104 18341045238040732181
66348 1 18411701014682191472

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.62
2.3
0.77
0.17
0.71
0.02
-0.93
0.65
-0.06
-0.48
-0.13
-0.13
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.157

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$