131752165
  -OEChem-03242302253D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.3210   -0.0554   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.3525   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.8944   -0.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1138    0.2476    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1973    1.0390   -0.9915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4127    0.0504    1.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9122   -0.1263   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.0369   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.0163    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -0.7248   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    2.3893   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.3380    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    2.6047    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.9582   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.1320    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    0.2084    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -2.0135   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -1.2502   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -1.0221   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    1.8788   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.9206    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.0719   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -0.7957   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.5201   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -1.2381    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.8916    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    2.4441   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    3.2249   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    1.4738    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.2258    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.9535    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    3.4112    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.0287   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.7003   -3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.1494   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -2.0950    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -1.1555    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7433    1.1501    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    0.4621   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -0.2698    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -2.7097   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -2.5283    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -1.7942   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -0.3940    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -1.9823   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -0.5532   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
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 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
5
4
3
11
9
10
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
18 0.66
19 0.06
2 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 10 16 17 hydrophobe
5 3 4 8 9 10 rings
8 3 4 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA60E500000001

> <PUBCHEM_MMFF94_ENERGY>
73.7263

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18130787798377440288
11578080 2 18189312671936548709
12011746 2 13829860139900254339
12403814 3 17131537397654331336
12423570 1 15798161647809990272
13004483 165 18273207582362357039
13024252 1 15864936217415059672
13134695 92 17488731419860296521
13299463 15 17603576405180539302
13544653 18 18273215330472777079
13583140 156 17272828945850510618
14617773 55 18261693496675453556
14817 1 16745013980350941137
15852999 172 13045941261852155376
15906896 17 18046647615269719745
16945 1 18263631897020296005
17349148 13 16226316033285181330
19010151 120 18130232656516229657
192875 21 16008740291482647382
19765921 60 13479121419771542277
200 152 18334855022099569986
20525323 117 18041287560798665904
20600515 1 17703240614810361645
21296965 67 18413385458106534645
21452121 71 18269562812927121277
21524375 3 17104249481853459508
22112679 90 18197527119175732305
23402539 116 17385991880491722942
23419403 2 18049123899970571452
23557571 272 18410281502648366728
23559900 14 18271517607837456882
25 1 13695856017830205215
2748010 2 16807317901502169328
3060560 45 16517629573132947943
3323516 105 16515972578997347011
347723 3 16805592668757682649
394222 165 16553694769730408945
427121 178 16626060974628031321
5845 1 18263099767762786004
7364860 26 17909261730560996945
81228 2 18114751447130075112

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.65
2.27
1.81
1.12
0.48
-0.04
-3.95
-1.11
-0.99
0.09
-0.3
0.39
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.103

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$