14413051
  -OEChem-04242409053D

 20 21  0     0  0  0  0  0  0999 V2000
    3.5164   -0.1487    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.4835    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.3789   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -0.3198   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.4401   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.9711   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -1.4979    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.9161   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.2043    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -1.4401    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.9739   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    1.1473   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -1.8792   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.4696    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    1.8448   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -2.3612    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    1.9663   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.7055    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    1.7040   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.0031   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14413051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.01
4 0.03
5 0.54
6 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00DBECFB00000001

> <PUBCHEM_MMFF94_ENERGY>
92.8415

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260548935230226590
10608611 8 18409727352819450437
11062470 55 18410575084673647920
11401426 45 18343014497862798544
11471102 20 18410569552750489605
11543360 7 15482382161953001400
12346645 44 18410011030924168128
12932764 1 17418084438704860091
13380535 76 18409166649207992362
14144814 61 18409729547621344987
14325111 11 18410855473013102659
14415576 193 18409452483618394876
14993402 34 16558745724010615893
15775835 57 18413109454933879445
16945 1 18410574015226973094
18186145 218 18413114943896913036
193761 8 17762338007451270278
20645477 70 18200312108929932815
23402539 116 18273206513474357924
23402655 69 18270105817901941229
23559900 14 18273498992584542116
3312278 4 18341897385416839233
4990 188 18060148639169879190
528886 8 18411694387547777227
53812653 166 18413384345662571424
7364860 26 18197215850079642814

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.72
1.51
0.6
0.56
0.09
0
-2.19
0
-0.08
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.501

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
