70492372
  -OEChem-04182421493D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.4364   -0.1550    0.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.1908   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.0301   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -1.3873   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.4800    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.3952   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.5742    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.1939   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.3962   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    0.2035    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.5309   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -0.9851    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -0.7539    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    1.5247   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.7086   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.7429   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -2.1393    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.3523    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.9110    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -2.3893   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.6891   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    2.5161    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.7195    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -1.8916   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.4889    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.3004   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.3851   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.2756   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.2968    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.6432    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -1.2190    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.3445   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0620   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.9592   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70492372

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
11 0.01
12 -0.3
13 0.08
14 0.18
2 -0.57
3 0.26
30 0.15
31 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 11 cation
5 1 2 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0433A0D400000002

> <PUBCHEM_MMFF94_ENERGY>
24.5107

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334853909334015717
107287 299 18341897432476953880
10922523 26 18335417967599827172
10980938 120 18060422425938942638
11471102 20 18202565072774135184
11615757 297 17846785125922848283
124424 183 18262789675619370498
12654215 9 18341889654707931780
12932764 1 18334012778707129179
13839132 238 17896307039596560117
14251717 144 17988924465828603246
15219456 202 18409166614578708905
15375462 6 18114183081206802900
15653759 3 18186802474004472464
15775835 57 18059575853361600100
16945 1 17918274255559289282
17844478 74 18335426776551318841
18175812 5 18335140929260919215
18186145 218 18337681810491312618
19049666 15 18190740830092129991
20201158 50 18341616988308445938
20279233 1 18334860519425769267
20606313 2 18273215287833957102
20645464 45 18334012796261213547
20645477 70 18201155468671024654
21639500 275 17917418865424858224
21730867 7 18412548729815793414
22802520 49 18338230453745452604
22854114 111 18272088339902489696
23402539 116 17895186731979872887
23557571 272 18040998470860698653
23559900 14 17967813808474171326
474 4 16485544728443354128
57812782 119 18259984872806487486
74978 22 16916498280457961536
77492 1 16271927112246344147

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.35
1.65
1.24
0.57
0.14
0.11
-0.03
-0.04
-0.71
0.24
0.4
0.21
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.848

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$