74663
  -OEChem-04182402303D

 17 17  0     0  0  0  0  0  0999 V2000
    0.0001    0.4900   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.1012    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    1.1010    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.2503   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.2502   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -1.4550    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -1.4550    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.3591   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.3592   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -2.2368    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.2369    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.0349   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.4047   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.4047   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.0350   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.8414    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    1.8413    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74663

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
8
6
7
5
1
3
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
11 0.15
16 0.4
17 0.4
2 -0.68
3 -0.68
4 -0.04
5 -0.04
6 -0.15
7 -0.15
8 0.46
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000123A700000002

> <PUBCHEM_MMFF94_ENERGY>
3.3931

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17096102319871510737
14325111 11 18409167714079800279
14390081 3 18272649056203956681
20645464 45 18340768251557865060
20653085 51 17560816427951547881
21040471 1 18261115183571078598
29004967 10 16805612416990838511

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.78
1.38
0.78
0
0.43
-0.02
-2.01
-0.41
0
-0.24
0
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.437

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$