441467
  -OEChem-05112419223D

 37 37  0     1  0  0  0  0  0999 V2000
    0.1806    0.6492    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.0140   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.0031   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.5303    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -2.9830    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    2.7429   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    2.3424   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -1.2942    0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5563    0.2019   -0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8571   -1.6528   -0.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4627    1.0277    0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7083    0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6370    2.5205    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.1744    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8052   -0.5854   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -0.3830    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.4505   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    1.2338    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -1.6140    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.4083   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.6374   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8754    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.8951    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    2.9174    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    3.0822    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.7437   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.4118    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -3.1742   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    0.0104    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -1.6361    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.4472    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    0.1274    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.0277    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.8074   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    0.5906   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708   -1.0453   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    2.5598   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441467

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
11
9
18
20
13
6
15
14
8
7
12
16
3
2
5
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.48
18 0.36
2 -0.56
26 0.4
27 0.4
28 0.4
3 -0.68
37 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0006BC7B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.6816

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.042

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339643446551249816
124424 183 17821999909208328344
13140716 1 18050569843981507978
13380535 76 18269269239412705090
14250199 8 18411701010672229733
14251717 144 18413101779664051127
14251745 187 18335974268696233601
15775835 57 18059860588197330857
16945 1 18337400416992276226
17357779 13 18335689525375862365
200 152 17988633108638241237
20645477 70 18336261340489714271
21501502 16 18266736887892448361
21524375 3 18200311164305775858
21639500 275 18340199812383116445
2334 1 17618789501681744338
23419403 2 14569214536591948179
23557571 272 14261365643227465075
23558518 356 18260268521401205665
23598291 2 17987806198300100615
2748010 2 18338799992552680550
3060560 45 18411691097666437598
7364860 26 18342740762412237848
77492 1 17560808748966734619
7832392 63 18124596384108981353
81228 2 17617107901800200800

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
6.02
2.73
1.13
1.95
0.53
-0.12
-0.57
1.08
-1.84
0.45
0.98
-0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.057

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$