51407476
  -OEChem-04252410123D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.6243    0.1820    1.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.4190   -1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -0.5267   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    2.6141    1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.9363    0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.5598    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    1.4422   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -3.2176    0.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    2.0523   -0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.4487   -0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.0192    0.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8349   -1.2611   -0.7431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2342   -0.8637   -0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0003    0.2793    0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2603    1.6840    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.1986    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -1.9652    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.2094    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    0.7729   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.3038   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.8079    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -2.2942   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -1.7000    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    0.1210    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.7998   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.9356   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.4791   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.2837   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    3.5006    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -3.9957    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -3.4611    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.3383   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.5053   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.1803   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51407476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
9
5
10
1
7
4
6
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03106A7400000003

> <PUBCHEM_MMFF94_ENERGY>
55.695

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.273

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18408325488484140752
10980938 120 18335423417739128970
11471102 20 18333724719751113294
11578080 2 17627470966095566849
11582403 64 12600877470754334147
11640471 11 18130520625736888161
12236239 1 18059858384916148047
12553582 1 17758674447361256290
13132413 78 18340772559199534052
13583140 156 16733818852036586168
14790565 3 18262252079375401652
15309172 13 18114744940106824490
15442244 35 18267304218459239104
15775835 57 18343028778592420409
16752209 62 17560786728896281063
16945 1 18409171029826402779
18186145 218 18337675320927408918
18219364 16 18113623425329858307
200 152 18341604971306235711
201361 129 18337114470912412402
20510252 161 17832147495057464882
20645476 183 18273492377755047719
21501502 16 18338513036981474409
21524375 3 18114742745595048122
22094290 62 18194686968982326913
231179 274 17531234093655457372
23402539 116 18342176657650352900
23419403 2 13484693667212625226
23557571 272 17131836473385798673
23559900 14 18267033941802725524
23598291 2 18199181802476081063
238 59 17682355343763840990
25 1 18260830401585562002
2748010 2 17760660556824541642
34934 24 18339362942253329752
350125 39 17756158034949307746
352729 6 18119818164272672226
474 4 18333452053541239185
77492 1 18131914862173025267
7832392 63 18267869376200144777
81228 2 16821053735138161594
8272917 22 18410013196078653063
84936 182 18343297098063334800
90525 40 18060701680359597871
9981440 41 16834574966664718576

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.91
2.67
1.04
0.57
0.07
0.22
-2.35
0.95
0.44
-0.59
-0.87
0.04
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.408

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$