5316254
  -OEChem-12282200443D

 41 42  0     1  0  0  0  0  0999 V2000
   -3.5161    0.6389    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.7828   -1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.2473    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4364   -0.2074   -0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1770    1.8008    0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4459   -0.3812    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.1753   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    1.9701    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    0.7799    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -1.6485   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.0061    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.2929    0.6832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4299    0.1912   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    2.5816   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -1.9068   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -2.6126   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.7738    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.0020   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.2462    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.4728    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.0909    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.2912   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.2423   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    2.9018    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.8947    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.8605    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.0749    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.5132    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.2667    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    3.6374   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.5510   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.1998   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -1.4378   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.9817   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -1.5737    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -2.3331   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -3.6225   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -2.7289   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.1194    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.3999    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -1.9494   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.06
13 0.45
2 -0.57
4 0.06
7 0.06
8 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 10 15 16 hydrophobe
5 3 4 5 8 9 rings
6 3 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00511E9E00000002

> <PUBCHEM_MMFF94_ENERGY>
50.3976

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17753011099200138268
12202030 40 17346611754819812878
12423570 1 13841418257686951817
12553582 1 18125158483543236351
13140716 1 18343023341517089497
13172582 1 18411138004878952265
13538477 17 18408323280570263652
13581323 91 18270392785524345906
14181834 199 17477732021135853525
14817 1 10629300143573813152
14993402 34 18409735053917312965
15001771 113 18192711369972810019
15375462 175 18271538497867365973
15375462 189 18188779456119922787
15852999 172 17692501469640217516
16752209 62 18191852453886565325
16945 1 18130514041383133489
19049666 15 17130717071542941674
19422 9 18259988179810252627
19868273 325 18408598188536710545
22112679 90 18335135410059190665
22344851 341 17977671131774781961
2334 1 18413672404967013399
23388829 49 17694484236934203285
23402539 116 18200015258223009661
23419403 2 16763317649540431437
23463225 33 18336828597820878607
23557571 272 18129943502681364752
23559900 14 17917159316630630036
23598291 2 18187088317284943086
23598294 1 18412270557389598979
2748010 2 18128526253541390665
34934 24 18260554449747195452
427121 178 16769614333763310457
45790113 50 17168722816407177638
465052 167 18115326552537101483
568465 68 16773790403126271994
6992083 37 18337116657008697945
7364860 26 17624694952843879793
77492 1 18113337509288320218
81228 2 18339345436003223347
90525 40 18191024495470428586

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.91
2.54
1.36
0.75
0.1
-0.09
1.7
-0.25
-1.33
0.61
0.75
-0.23
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.075

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$