86575103
  DSViewer          3D                             0

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.4265   -0.0012   -0.2800 O   0  0  0  0  0  0  0  0  0  1
    0.7016    0.5452    0.1077 C   0  0  1  0  0  0  0  0  0  2
    0.2106   -0.7876   -0.5049 C   0  0  1  0  0  0  0  0  0  3
   -1.4747    1.2414    0.6698 C   0  0  2  0  0  0  0  0  0  4
   -0.1371    0.9167    1.3367 C   0  0  0  0  0  0  0  0  0  5
    2.1677    0.2482    0.4567 C   0  0  1  0  0  0  0  0  0  6
    0.4220    1.7328   -0.8192 C   0  0  0  0  0  0  0  0  0  7
   -2.2117   -0.0661    0.2126 C   0  0  0  0  0  0  0  0  0  8
   -1.0220    2.1454   -0.5001 C   0  0  0  0  0  0  0  0  0  9
    0.8747   -1.8575    0.3735 C   0  0  0  0  0  0  0  0  0 10
   -1.2947   -0.9376   -0.6637 C   0  0  0  0  0  0  0  0  0 11
    2.1222   -1.1992    0.9790 C   0  0  0  0  0  0  0  0  0 12
    3.1356    0.3693   -0.7230 C   0  0  0  0  0  0  0  0  0 13
   -3.5249    0.3368   -0.5089 C   0  0  0  0  0  0  0  0  0 14
   -2.6364   -0.8897    1.4529 C   0  0  0  0  0  0  0  0  0 15
   -1.7593   -1.7970   -1.5893 C   0  0  0  0  0  0  0  0  0 16
    0.6534   -0.8736   -1.5089 H   0  0  0  0  0  0  0  0  0 17
   -2.1197    1.8060    1.3540 H   0  0  0  0  0  0  0  0  0 18
    0.2701    1.8087    1.8314 H   0  0  0  0  0  0  0  0  0 19
   -0.1944    0.1323    2.0941 H   0  0  0  0  0  0  0  0  0 20
    2.5307    0.9033    1.2590 H   0  0  0  0  0  0  0  0  0 21
    1.0929    2.5713   -0.5968 H   0  0  0  0  0  0  0  0  0 22
    0.5427    1.4852   -1.8790 H   0  0  0  0  0  0  0  0  0 23
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    2.0233   -1.1923    2.0717 H   0  0  0  0  0  0  0  0  0 28
    3.0218   -1.7796    0.7516 H   0  0  0  0  0  0  0  0  0 29
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    2.8572   -0.2840   -1.5552 H   0  0  0  0  0  0  0  0  0 31
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   -4.0705    1.0942    0.0663 H   0  0  0  0  0  0  0  0  0 36
   -3.2294   -0.2792    2.1436 H   0  0  0  0  0  0  0  0  0 37
   -2.8183   -1.9523   -1.7576 H   0  0  0  0  0  0  0  0  0 38
   -1.0804   -2.3855   -2.1986 H   0  0  0  0  0  0  0  0  0 39
    5.0276    0.0872   -1.0392 H   0  0  0  0  0  0  0  0  0 40
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  1 40  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
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  7 23  1  0  0  0
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  9 25  1  0  0  0
 10 12  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 16  2  0  0  0
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 14 32  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
86575103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 -0.28
13 0.28
16 -0.3
3 0.14
38 0.15
39 0.15
40 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
052907FF00000001

> <PUBCHEM_MMFF94_ENERGY>
64.4216

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17822009783348743203
10948715 1 17458061543224176885
11132069 177 18201993365661972320
12423570 1 18200049420197677013
13024252 1 16950287295039919081
13172582 1 18201449111542915331
13214271 11 18187367644424324266
13221675 6 18410015437819161042
144361 1 18341888546337240179
14614273 12 18261388880483361620
14817 1 17632854235122726501
14993402 34 18273207599858321813
15001771 113 17912918680375719927
15309172 13 17989214715565878803
15490181 8 17333933054011240465
15775835 57 18342739589548211650
16945 1 18131347505493201681
19868273 325 18342452681416824588
200 152 17603584136406515298
20511035 2 17691951679493036130
20525323 117 18261388893331307528
21501502 16 18119525431885913896
22112679 90 17772199858090483711
23236772 104 18334581208954184112
2334 1 17980754166678872545
23388829 49 18409445924892168852
23402539 116 18409725201626105550
23419403 2 15399553765094559919
23493267 7 17894908503665953313
23557571 272 13479434767531998576
23559900 14 17969213435426672634
2748010 2 17983016643844494439
296302 2 17458064850248709429
3286 77 13758066389956127912
34934 24 18333726897136099401
369184 2 17022902302739198689
528886 8 18187642522283867080
54276843 12 18055386696885133537

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.86
1.95
1.29
2.78
0.13
0.08
-0.39
-0.33
-0.44
-0.31
-0.47
-0.26
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.176

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
