226486
  -OEChem-10241504383D

 28 28  0     0  0  0  0  0  0999 V2000
    1.3169    2.5783   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.1572   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.4157   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.1972    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -0.4173    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.2887    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.1003    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.3061    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -1.0827    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    0.2147   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.5347   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    3.6370    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -3.4489    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -0.1254   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -1.3422    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.3849    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.2737    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.9089    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -1.0163   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -0.4520   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    3.6524    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    3.6113   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    4.5767   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -3.6420   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -3.6020    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -4.1833   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.2564   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612    0.3436    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226486

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.29
12 0.28
13 0.28
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.45
27 0.15
28 0.15
3 -0.53
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
000374B60000000C

> <PUBCHEM_MMFF94_ENERGY>
50.3388

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265894842316137175
10967382 1 18410577300871510963
11471102 20 18409727378805220327
116883 192 17836925594945744303
12654215 9 18334008423652385181
12730499 353 18262804102931612451
13380536 305 18267024040557591301
14178000 15 18340197480437498617
14251717 144 18411416232760257839
15442244 35 18196937661032105361
15477762 27 18412539916775290031
15490181 7 17615417290839789066
16945 1 18338809995130651499
18186145 218 18054523653409202673
193761 8 17905333931492520416
20201158 50 18335139799800727259
20511035 2 17608096690866676512
20606313 2 18409163312028511135
20645477 70 18409725128628096271
21501502 16 18123477081028909488
21524375 3 17684356635610508905
21639500 275 18338226193580571453
22289505 5 18263350426845059405
2255824 54 18340486780712597909
2334 1 17762625392028647811
23419403 2 17391586148403951612
23526113 38 18186801357751144219
23598291 2 17987249837027055827
25 1 18334294318324334829
257057 1 18123181303763870739
2748010 2 18266743467634574698
3060560 45 18339639052689001559
3250762 1 17764851521334566568
54173680 148 17617940236133708539
6338986 31 18122898738050388483
7364860 26 18411415141906896017
81228 2 17758118103003284296
84936 182 17986391307493396409

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.91
3.61
0.72
6.63
1.13
-0.03
-1.38
1.21
-3.1
0.01
0.27
-0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.946

> <PUBCHEM_SHAPE_VOLUME>
157.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
