10219919
  -OEChem-12282219353D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.7279   -1.2342    0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -1.0351   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.5503   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9889    0.8226   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.0819    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.8693   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    1.3899    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -2.3180    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -1.4297   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -0.5080    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.3611    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    2.5413    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.3102   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -0.1959    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    0.6170   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.2557   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.7560   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    1.1540   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.7227   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.2429    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -2.8563    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -3.0215    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -2.0954    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.5664   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.1588   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -1.8874   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.5175    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.0451    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    0.0553    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.2446    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    3.0073   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    3.3119    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    2.2635    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.1791   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    0.6300    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    1.6521   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    0.1700   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219919

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 -0.15
12 0.14
13 -0.14
14 0.49
15 0.06
2 0.14
30 0.15
34 0.15
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009BF18F00000002

> <PUBCHEM_MMFF94_ENERGY>
41.2094

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202282506696422294
10608611 8 18334293206175965357
10980938 120 18340490066141215181
11132069 177 18130780183242175318
11471102 20 18410008840717901933
116883 192 17912652306567462005
12654215 9 18409445877747690437
14142880 1 15905106007548050072
14178342 30 18051123701479010424
14251717 144 18413103970350449783
14252887 29 18131359583242275543
15219456 202 18261674869723725793
15375358 24 18340763763427907999
15375462 478 18337659824759283898
15442244 35 18050852113516852417
15757776 16 18412825772085522382
16945 1 18412822473956788414
18186145 218 18113623369743105797
20201158 50 18335702719731491059
20279233 1 18260551113227272379
20511035 2 18051414273101196180
20606313 2 18411982472516099117
20645477 70 18342457032836030095
20871998 22 18200038321907277695
21421861 104 17752765727849672209
21501502 16 18195534692257645816
21501925 9 18411130316618402241
21524375 3 17621040197531157041
22289505 5 18338223874562469773
23402539 116 18342165666048587014
23402655 69 18412825785524565749
23419403 2 17244381319890319722
23557571 272 18128815231393528800
23559900 14 18263924350102571178
2748010 2 17981339090054355772
3060560 45 17917715716189135028
4072396 5 18338498773363481624
5939293 188 18340766039170231392
81228 2 18052550867503350153

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.42
2.2
1.08
7.77
0.53
0.17
-0.32
-0.25
-0.8
-0.15
-0.62
-0.38
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.069

> <PUBCHEM_SHAPE_VOLUME>
178.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$