23377482
 OpenBabel05082101323D

 18 19  0  0  1  0  0  0  0  0999 V2000
    0.7391   -1.4708   -0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.2327    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.5225   -0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1302   -0.4554   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.9446   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.8543    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.4128    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.7212    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -1.1040   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.2128    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.8476   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    1.3187   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.0995    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.3900    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.4522    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    2.7867    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.9045   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.4825    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23377482

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.16
12 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 0.28
4 0.17
5 -0.29
6 0.34
8 -0.18
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 8 rings
6 1 2 4 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0164B64A00000002

>  <PUBCHEM_MMFF94_ENERGY>
28.6575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.416

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337664334058220019
12524768 44 18126285242284620063
12897270 3 18410572894345861156
16945 1 18265895761228213252
19973954 147 18410856534017815300
21040471 1 18050567344020611796
23552423 10 18260551112699576366
241688 4 18335984190091559185
2748010 2 18412258458556260588
29004967 10 18337392763360476867
369184 2 17240479174112927936
5084963 1 18059573628510505346

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.21
1.77
0.68
0.44
0.09
0.02
-0.58
0.26
-0.38
0.1
-0.12
-0.07
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.508

>  <PUBCHEM_SHAPE_VOLUME>
107.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
