57090680
  -OEChem-05112402343D

 28 29  0     1  0  0  0  0  0999 V2000
    1.5871    0.3125   -1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -0.3893    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -1.4939   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    2.2791   -0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.4609   -0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.8662    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.3253   -0.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.7635    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.6427    1.2782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6755    0.1904   -0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1590    1.7292    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.1983   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2205   -1.2248   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.0782   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -1.5447    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.9342    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.9935    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    0.8948   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.9463    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    2.6507    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    2.0168   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.9590    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.3493    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.0124    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -2.4027   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.6189    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -2.7477    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448   -1.4136    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57090680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
5
11
12
7
15
8
18
16
9
2
17
4
13
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
12 0.58
13 0.28
14 0.84
15 0.39
16 0.5
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
3 -0.68
4 -0.57
5 -0.3
6 -0.51
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 5 6 7 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0367227800000001

> <PUBCHEM_MMFF94_ENERGY>
41.8369

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18334292119269528191
10922523 26 18342735212992432862
12032990 46 18263085564764951763
12932764 1 17418088870768263893
13296908 3 18410005546235100308
14252887 29 18193280917022502043
15219456 202 18201993348360959168
15848700 24 18266450091799489223
16752209 62 18114168727737446455
16945 1 18188759566137119201
17804303 29 18412268315490335127
19049666 15 18201148841652414328
19422 9 17676769769181780114
20510252 161 18411978079128773281
20645477 70 18272359914990237015
20715346 28 18200860838283248080
20871999 31 18334868177547357900
22802520 49 18271803484538642680
232386 152 17969197019902957074
23526113 38 17915168023604995628
23559900 14 18125998266430970006
2748010 2 18339908368566038524
31174 14 17916863663550221649
3286 77 17418095451069624355
53748568 43 17241047583048929720
7364860 26 18194123151393160468
77492 1 16950842514136610076
8030462 33 17240195538852128521

> <PUBCHEM_SHAPE_MULTIPOLES>
285.87
5.85
1.97
1.15
1.33
0.24
-0.28
-3.04
0.58
0.53
0.2
-0.93
-0.02
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.609

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$