1917
  -OEChem-05082408303D

 34 36  0     0  0  0  0  0  0999 V2000
    2.2672   -2.6427   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.7898    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -1.4568   -0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.7405    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161    1.4271    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.4306   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -0.7587   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -0.1887   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.2043    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.7965   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.2379    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.4526   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.8594   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    0.4840    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -1.4323   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9966    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    2.8478    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.8940   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.8504   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.0024   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    0.2889   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895    0.6575    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.9553    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    0.8839   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    1.7907   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.9787    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -0.6239    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.4513   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    3.4662    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    3.0656    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    3.0906   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -1.9831   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5054    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.4826   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.01
13 -0.24
14 0.29
15 0.71
16 0.69
17 0.3
18 0.3
2 -0.57
28 0.27
3 0.03
4 -0.57
5 -0.42
6 -0.42
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000077D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0968

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333728044250914197
10967382 1 18410855464729155654
10980938 120 18410853287043586574
11471102 20 18411134753393452412
11543360 7 15482390975035923801
116883 192 17982734073630082852
11796584 16 16660639597156075850
12236239 1 17703790314990193339
12654215 9 18334851723490833780
13134695 92 18410567353748469652
13140716 1 18194399115957894464
13675066 3 18040721376671495651
13760787 5 18342175574648655301
13862211 1 18339074900778213846
13922767 16 18409728460899602009
14251717 144 18413103961554929734
14790565 3 17975983377654002724
15196674 1 18410855507394076462
15219456 202 18259703410962546615
15375358 24 18259702306924057523
15442244 35 18197501718675554417
15536298 74 18272089413596710960
15653759 3 17385443237264119217
16945 1 18410855490382921390
17834072 33 18271803558165088135
18186145 218 18341618135180511735
18785283 64 18043258039732697957
200 152 18131063823161802583
20612939 158 18410856568309073076
20645477 70 18413106143308794951
21267235 1 18340497676770652526
21452121 103 18270669966035200120
21639500 275 18340759451001285005
221357 26 18337097966065608181
22289505 5 18336537214560305909
22854114 111 18410858797534126085
23402539 116 18130781235535406894
23402655 69 18343863320697192389
23559900 14 18411417324172554922
25 1 18335980960265368990
2748010 2 18194674878675638996
293599 30 18265057023579099532
3060560 45 18059860545575180318
335352 9 18410855447612791814
34934 24 18411973676697578302
4072396 5 18336529557108156362
474 4 18339923843454531841
5104073 3 18410572937258799995
602551 16 16154001252041557201
633830 44 17895187826890370207
7364860 26 18413390934263722574
77492 1 17704070686017975055
8272917 22 18343306920674606967
84936 182 17771622626986415897
9971528 1 18202561761607583528
9981440 41 17264106850028762985

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
9.14
2.13
0.83
5.41
0.65
0.01
0.31
-0.13
-2.45
0.01
0.96
-0.01
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.859

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$