151031
  -OEChem-09042102523D

 19 19  0     1  0  0  0  0  0999 V2000
   -0.6172    1.0659    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.4619   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    1.6457   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.2088   -1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    1.0159    0.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.7216    0.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.2949    0.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3394   -0.3337    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8757   -0.9034   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.1321   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.3289   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -0.7735    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    0.1841    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.9733   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.7254   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.7644    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -2.1930    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.7411    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.0985   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151031

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
23
27
15
9
14
13
17
21
25
7
1
26
18
16
5
3
8
19
20
2
24
6
10
11
4
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.32
10 0.57
11 0.66
16 0.37
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.39
6 -0.99
7 0.28
8 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 11 anion
5 1 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00024DF70000000C

> <PUBCHEM_MMFF94_ENERGY>
15.0142

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14783262078529703714
12897270 3 18336266841999870717
12932741 1 15864361203035413835
14128692 85 18267295443957474754
15775835 57 18187933841341678469
16945 1 18334017206770581433
21028194 46 17313954150455875888
21040471 1 17313393391025452930
23552423 10 18270963436333341559
369184 2 12324518804867095301
5084963 1 17968930894970706171
8030462 33 18335424547384066979

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
3.65
1.32
1.14
1.64
0
0.18
0.13
1.08
-0.64
-0.21
-0.24
-0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.795

> <PUBCHEM_SHAPE_VOLUME>
112.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$