223399
  -OEChem-05231323203D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.6131    2.2764    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.2679   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.9611   -0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5956    1.2787   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    1.5614   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.5628    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    1.7204    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    0.7881   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -1.0790    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -1.3263   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    1.2828   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.6097    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -0.4710   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -2.4580    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -2.7051   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -3.2709    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.1579    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.9230   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.1084    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    0.8949   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    2.3679   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    2.6497   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1863   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.3923    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.7963    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.6038    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.4973    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.9083   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.5994    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.1091   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -2.8994    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -3.3381   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -4.3444    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.7926    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.9068   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.4597    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.0785    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  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  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
223399

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 0.14
5 0.06
6 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 11 anion
6 6 9 10 14 15 16 rings
6 8 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000368A700000001

> <PUBCHEM_MMFF94_ENERGY>
62.4519

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18337113371727715251
11322862 65 18335140894732596791
11578080 2 16699194191374398323
12035759 4 18123720172426494799
12500047 106 18411415129212190468
12553582 1 17543925949617294638
12592029 89 18043253440049090369
12633257 1 18189875622622647640
12715332 25 18341050800271339383
12788726 201 18045793548153695755
13140716 1 18337387240591937200
14115302 16 18335991913002063108
14178342 30 18189044451766087146
14223421 5 18124881424114120008
14251751 93 18410004421570841047
15309172 13 18261675865945486221
16945 1 18191320453340644597
18186145 218 18269554948837188909
19784866 9 18126568908201515241
19930381 70 17695350274446419502
20197701 30 18337101285779499597
20832881 197 17696486078589245422
20905425 154 17326615799965085166
21330990 113 11530753752752300065
21452121 199 17326039054513437754
21501502 16 18191021412106377724
21524375 3 18335984164580049239
21731228 192 18337679620105373625
23402539 116 18130495353875265052
23419403 2 15839562985365834963
23557571 272 18270966876997407762
23559900 14 18272366465416567712
23728640 28 18408880763236500538
3250762 1 17910663586290762553
4340502 62 18193578683469984929
465052 167 16878812438339536241
58807428 26 18263930947166556617
6138700 20 17977951177044575182
633830 44 18129378198701256685
69090 78 18411131433257171116
7364860 26 17762338016167779581
81228 2 18117272777595126801
8809292 202 18410854365581420942
9709674 26 18342739658710930230

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.32
3.11
1.25
4.55
1.9
-0.17
-2.38
-0.38
-2.55
-0.4
-0.19
0.25
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.266

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$