10315
  -OEChem-04192418173D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.0986    1.8106    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -0.4629   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.1296   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    0.6127    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.1937    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.9576    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -1.1506   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    1.1682    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -1.5421   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.7769    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.5784    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.0762    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -1.0870   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.7462   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    0.7908    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -1.6166   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.5116    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -1.5678    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.9334   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    2.2279    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.5972   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.5270    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -0.8831    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10315

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
19 0.15
2 0.06
20 0.15
21 0.15
22 0.15
23 0.15
4 0.42
5 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000284B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1454

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409451418271138021
11062470 55 15791730819105060775
11471102 20 18409726283308972037
11769659 78 18336824191205317627
12032990 46 18409453591741010523
12897270 3 18409166601778255076
12932764 1 17417798543958869005
14144814 61 18342177743612375563
14251717 144 18411416241439895639
14252887 29 18131082540608556391
14325111 11 18410573976646081477
15477762 27 18408604772784982782
15757776 16 18260824895242420170
16945 1 18410855473403401836
18186145 218 17676201356182835071
20201158 50 18333733524344490315
20645477 70 18411412883092234895
20871998 22 18200320904927742935
21501502 16 18265619792515783080
21501925 9 18335972078769048714
22485316 2 18411696604315339311
23402539 116 18113889459804116303
23402655 69 18411133624117714685
23552423 10 18189340078295969492
25610 137 18410014355397913573
2748010 2 18195802973368753188
581208 293 18410853299780730426
8809292 202 18187089480894338123

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.49
1.53
0.61
5.47
0.09
0
-1.7
-0.01
-0.42
0
-0.01
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.997

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$