131752182
  -OEChem-03242313033D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.0848    0.5328    1.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.1851    1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.3756    0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8091    0.1593    0.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8974   -0.7769   -1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1064    0.2849   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625    1.0496    0.5282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2135   -0.1569   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -2.1824    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.0868   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.2327   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.7019   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -2.1713    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    2.4645    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.6134   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.1396   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.0819   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    0.3008    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.4532   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.2327   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.8957   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.1352   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -3.2491    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.0983    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.9484   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.2427   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.2215   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.9944    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.6879    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.3270    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -3.1557    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    2.4492    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    3.1089    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    2.9268    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    1.1152    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    0.7831   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -0.8765   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.5072   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    2.2680   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.6438   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.1109    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752182

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
11 -0.25
12 0.14
15 -0.28
16 0.42
17 0.14
2 -0.68
35 0.4
41 0.4
6 0.12
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07DA60F600000002

> <PUBCHEM_MMFF94_ENERGY>
55.437

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.022

> <PUBCHEM_SHAPE_FINGERPRINT>
12077114 3 17603856754960442100
12119455 92 17386273308234167797
12251169 10 18259990379160224448
12423570 1 17531262694006348207
124424 183 16878490259851889404
12491281 212 17632015243257392139
12592029 89 17532069653557098539
12932764 1 17458346377176458524
13024252 1 13190331383764325999
13027679 85 17185609446725391159
13140716 1 18338237184154260968
13172582 1 18187081733036670748
13380535 76 18408316670726767782
13583140 156 16877657976456881400
13764800 53 18341343252714837027
14178342 30 18409728456979623106
14614273 12 18187362164315495903
14817 1 17980523140915671655
15309172 13 18113900451052785498
15534591 1 17988369161064518857
15775835 57 17917431960611494745
16945 1 18336836298739087735
18186145 218 18413112736573840870
18219364 16 18041275487228904668
192875 21 18268974514419967732
19837323 101 17346329171604175037
200 152 18340476885060897831
20510252 161 18192715767971952370
20525323 117 18130508633966430414
21339142 149 18059848489095220271
21339142 36 18197770214372106791
21501502 16 18189906494303881516
21524375 3 18057614170004430993
2306618 200 18186791500347382493
23236772 104 18272926103274925175
2334 1 18121221141078026900
23402539 116 18130494319083084799
23419403 2 17762039335742141335
23557571 272 17059479867798163998
2748010 2 18336559221972983702
305870 269 18192995915645454480
4340502 62 18335427820930004913
474 4 18337953394026582308
5706482 22 18411133610842422531
5939293 188 16180461694769724408
63268167 104 18265886965151022084
74978 22 18260544576170912564
81228 2 17898868003909621162

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.31
2.33
1.32
4.71
0.08
0.16
-1.53
-0.86
-0.68
-0.54
-0.68
-0.17
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.722

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$