91747493
  -OEChem-10012102273D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.3976   -0.1479    0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.1009   -0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1893   -0.6818   -0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7615    0.8057    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1955    0.4368   -0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2505    1.9040    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.3421    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.7817    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -1.2482   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    1.4643   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.8853    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.3039   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.2643   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    2.3767   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    2.2411    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -2.6854    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.5032   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -1.1890   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    0.1882    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    2.6274   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    2.4688    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    2.1688    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.7871    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -2.2452    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.3470    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.8739   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.7226   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    0.6965   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -3.4604   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -3.5843    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.6229   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.7797   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    2.0180   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.5715    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    1.8607   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    3.2571   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    2.7688   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    1.6341    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    2.5283    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    3.1694    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -2.2441    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -3.4457    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91747493

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
10
9
8
7
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
12 -0.28
16 -0.3
34 0.4
41 0.15
42 0.15
5 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0577F4A500000001

> <PUBCHEM_MMFF94_ENERGY>
43.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411694417739220340
108231 29 18121504548605690266
11680986 33 18409451392507070386
12423570 1 17896042203428662077
12716301 132 17835531792085025752
13027679 85 17904765479258790092
13132413 78 17764031263784781004
13140716 1 18340208608529068306
14181834 199 18198322005715364428
14614273 12 18192985148352347701
14817 1 17404030708611583316
15076042 46 17687743152998777798
15375462 175 17690014744000729004
15852999 172 18194377061121799397
16752209 62 17833546078432905510
16945 1 17986667069625006543
17775402 16 17830458284409353142
193761 8 18338237179585253126
19868273 325 17547854057733194071
20510252 161 17693103272005026384
20645476 183 17901109929820209964
21061003 4 18049446941693000579
21524375 3 18199184181750527292
220403 375 18265315360854232399
22112679 90 17552929420613056237
22344851 341 18340778150998916730
2334 1 18124320664288019094
23388829 49 17910385096046712348
23419403 2 17759487038362412476
23557571 272 17118063140608032924
23598294 1 17613441464128849688
2748010 2 18267880555899808910
305870 269 18411410735181097764
568465 68 17321307456642163715
5845 1 17266103095145952652
598444 67 17765169644982337990
7364860 26 18342455898378951714
81228 2 17331959937508411162

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.76
3.59
1.21
1.41
1.12
-0.16
-0.98
0.16
-2.68
0.42
-0.05
-0.49
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.554

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$