70870797
  -OEChem-04192419393D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.7439    0.1104    0.3809 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.3560    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.4226    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.6124   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.2064    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.2720    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    0.7146   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.8976   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -1.3766    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -1.7174   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.8604   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.0565    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -1.8363   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.1936    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    2.4037   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    2.1152   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.6856    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    0.8450    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    1.4588   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -2.2673    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -2.4749   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.9437   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -2.6872   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.9355    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    2.0356   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    3.1718    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.8745   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    1.8505   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    2.5804   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    2.8687   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  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
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70870797

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 -0.15
12 0.19
13 -0.15
14 -0.15
16 0.14
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.31
5 0.17
6 0.14
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0439670D00000003

> <PUBCHEM_MMFF94_ENERGY>
40.5463

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409728434998091860
10646746 165 18259983743219519616
11031198 65 18060418032139828628
11132069 177 18187646929268400805
11471102 20 18130790044909073578
11543360 7 17774420721360211765
11615756 256 18341056237309987864
11615757 297 17561368378467382898
11759241 127 18339635750027858735
12236239 1 15769774624086545534
12403259 415 18334860472323521485
13081056 2 18410013221542215757
13134695 92 17346026750531001818
13583140 156 17387665345858097880
14026960 21 18192714664218345028
14415576 193 18413672413693675636
15219456 202 18411982446762087022
15279308 16 18408602590973147514
15342168 16 18271248338451328813
15375358 24 18335416876662153587
16945 1 17822302266669726123
18175812 5 18410295813178976478
18186145 218 18269277867616744395
19049666 15 18265336092682670555
19786989 88 17775570827196546766
200 152 17346031169556697863
20279233 1 18410014316574513315
20510252 161 18408604730368352297
20645477 56 18261114032904854661
20645477 70 17917433081835427038
20671657 53 17771358474087407534
21486144 27 18410007693739893165
21639500 275 17703780436180277920
22854114 111 18273214205544474478
22854114 59 18342176691160791227
22943178 12 18409732833023666311
23402539 116 18187634852110878679
23557571 272 18187090533076552837
23559900 14 18265330616989953110
2748010 2 18410018714647268414
449060 50 18412829113844430697
495365 180 18057584513054389210
5104073 3 18408326562236586539
5281201 14 18270686359297400476
6049 1 18338252478342650886
633830 44 18268421344228145485
69090 78 18341891883812191967
77492 1 15841549639393889287
7808743 9 17834675277439900400
90316 7 16660352654353577421
9709674 26 18410858741599759767

> <PUBCHEM_SHAPE_MULTIPOLES>
317.02
8.21
2.18
0.95
0.92
0.68
0.02
3.36
-0.67
-1.22
0.39
0
-0.03
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.259

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$