65421309
  -OEChem-05052418443D

 32 34  0     1  0  0  0  0  0999 V2000
    0.4702    0.3018   -0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -1.5445   -0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -3.7261    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.8811    0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8378    0.6702   -0.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9929    0.7283    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    3.1490   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.2503   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.5585   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -2.3481    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.9066    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.0319    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.4131   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.0455    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    0.1557   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.6143    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    1.1694    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.0507    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.7740   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1291    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.8414   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    2.9830   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    3.7678    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.7149   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.5777    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -4.2335    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -4.0417    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -1.1983   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.4032    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.1897   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    2.4032    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    1.6125    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65421309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
17
21
13
5
19
18
15
14
7
10
16
6
9
4
3
8
12
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.62
10 0.41
11 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
4 -0.19
5 -0.07
6 -0.2
7 0.09
8 0.59
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
3 1 2 8 cation
3 2 3 10 cation
6 1 2 8 9 10 11 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E63FFD00000001

> <PUBCHEM_MMFF94_ENERGY>
56.3397

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.508

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16486971842616927365
11725454 13 17169241867679455413
12173636 292 18122625217431789860
122479 349 18337673147642399436
12390115 104 18122928652534404924
12403259 327 15791728641615358993
12788726 201 17541651060375963714
13140716 1 18334295379229132714
13583140 156 17168416189859655296
14123255 52 18410292536002832885
14787075 74 18126001813657160175
14897335 6 18411979169659894183
15342168 16 18261962937301637213
15442244 35 17908706124859149145
15669948 3 17560506340604208191
1741750 31 18194120939753625520
1813 80 17623576341338991350
18186145 218 18412548690913272124
19765921 60 18272931652161740187
19784866 34 18412543240747641769
201361 129 18341055112012173297
204376 136 18335423520770988132
20510252 161 18051981621011639954
20671657 1 18339082579594137814
212916 134 18199446909828065592
21499 59 18409445916476047781
21524375 3 18343299297054532108
21618674 53 17703243861963867379
21639500 275 18336538318361353151
2255824 54 18268149760086759814
22854114 111 18339083683453051617
23532345 1 18408605829769067185
23559900 14 18272936051041642460
25 1 18411140233898218708
2748010 2 18262819461107201294
3071541 12 18339083687880238470
3091708 16 9190156306213687074
4340502 62 18113907048660590323
474 4 18410292514496373953
526903 126 18270681003578761609
57096353 35 18059281128795909901
603831 33 18059558201436397447
6333272 397 18338237171010681696
633830 44 18343589550680950908
7364860 26 18268148656527935142
7615 1 17986097527429353801
77492 1 17986948558098457695
7808743 9 17903642126901375236
81228 2 17685505638204660338
84936 182 18272086080507242208
9981440 41 18338228387939621218

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.86
3.15
0.86
2.35
1.72
0
-6.27
-0.47
-2.88
0.46
0.46
-0.15
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.545

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$