69375
  -OEChem-09192602523D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.3022   -1.9664   -0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.9673   -0.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.5111    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.5112    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0350    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.6032   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.6032   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.0732    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.0728    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.1492   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -1.1319   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.1313   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8879    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    2.0373   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.0375   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.7095    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.4765    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.4760    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.7102    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.9991   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2 12  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 0.36
12 0.36
13 0.15
14 0.15
15 0.15
2 -0.56
20 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.34
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00010EFF00000001

> <PUBCHEM_MMFF94_ENERGY>
21.0609

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18117842101090040252
11206711 2 17531241717006279325
116883 192 18336253583773711277
11769659 78 18272931630671222171
12138202 97 17755577144553449076
12202030 40 18129931278993495658
12841375 7 18342178877367989926
14128692 85 18409735070706727040
14350558 41 18200875192121993059
15219459 52 18191869130970268951
15477762 27 18191864741687707315
20361792 2 18259708899603709803
20645477 70 18117832438063015975
20653085 51 11819268919463489249
20671657 53 17968083257415443395
20711985 344 17968934158998359497
20871998 22 18408603669052175824
20871999 31 18115029601817250950
23402539 116 17822013052378219322
2748010 2 18113892766929486309
4463277 69 18131346427704739943
449060 23 18409448072396831466
58734985 102 18187370986030420924
7364860 26 18195529422359212496
81228 2 18041554715848529257

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.14
2.22
1.01
0
0.19
0.04
-4.39
-0.6
0
-0.97
0
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.124

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$