636750
  -OEChem-09042102273D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.7439    1.7862   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -1.8873   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.7854    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.4701   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.8712   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.9346   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.3935   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -0.9757   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.3655   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.2889   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085   -1.3635    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    3.1351    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -2.5469    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.1726    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.8331    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.1600   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   -1.7887   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -2.4411   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    2.3259    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -2.1700    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    3.7211    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    3.5596   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    3.2348    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -3.1229    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.8221    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -3.2347    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.4728    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    2.7973   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.3258    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -1.1956    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.0334    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  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
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
39
34
16
31
3
35
30
37
17
27
28
25
24
33
21
26
32
23
19
36
38
18
6
7
29
13
12
1
15
10
22
11
5
20
14
9
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.29
12 0.28
13 0.28
14 0.28
15 -0.3
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.36
30 0.15
31 0.15
4 -0.14
5 0.08
6 0.28
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009B74E00000027

> <PUBCHEM_MMFF94_ENERGY>
64.5979

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18269851950088564994
10493431 412 17693378149717187872
10967382 1 18267582592459070980
10980938 120 18341615983317760247
11471102 22 18264784318640368083
11680986 33 18267011782863437828
12382932 28 18267024040832027955
13140716 1 18267863869994049104
14252887 29 18188218714054245315
14648413 74 18197211451963929820
14790565 3 18050018984235528237
15219456 202 18408036312710235207
161256 15 18342469139863384822
16945 1 18339915038760700788
193761 8 18340201882515382460
19784866 170 18265619955671818881
20344682 10 18265049326406387016
20511035 2 17913748562630782212
20645477 70 18339911667512677783
21501502 16 18339641131447910684
2334 1 18412258411343249364
23526113 38 18116405168922083319
23557571 272 16950828267846076143
2748010 2 18341041913646381164
34934 24 18340762762589914271
568465 68 17754471358221157315
58807428 26 18052521464378515320
589210 1 18339640032041927292
7364860 26 18343300366818153310
81228 2 18113910325267404401

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.6
3.1
0.85
2.48
1.3
-0.05
-1.49
-1.79
-1.25
-0.44
0.24
-0.25
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.583

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$