228358
  -OEChem-05191305193D

 30 31  0     0  0  0  0  0  0999 V2000
    2.1999    0.3805   -1.2511 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0897    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -2.9083   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.4232   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.6897    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.6414    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.6682   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.4890    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    0.4927   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.3851    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -2.0171    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    1.4918   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.4044    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    2.1972    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.7506   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.5416    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.5960    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.6037   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.6279   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.3822    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.4657    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    1.4510   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    0.4185   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    1.4117    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    1.4105   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    2.4874   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.5867    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    3.0500    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    2.1627   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -2.9451    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
25
7
16
18
5
3
8
6
13
22
2
24
19
14
21
4
23
10
9
11
26
17
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 -0.14
11 0.66
12 0.27
13 -0.15
14 -0.15
15 -0.11
2 -0.65
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.81
5 0.24
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion
5 1 10 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00037C0600000001

> <PUBCHEM_MMFF94_ENERGY>
27.8547

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408038503006509966
11031198 65 18409455760662636757
12138202 97 18054519264042141244
12326174 3 18262799536616563762
12423570 1 9501859838173486154
13024252 1 14059215039912822002
13132413 78 17980189795502966784
13134695 92 17903332837140526853
13294875 104 18271230686589338912
13464514 151 18193291692742324748
13571099 52 18200582713407564536
14181834 199 18264194834078350574
14817 1 8413660754902293558
15490181 7 18266464389329061466
15775835 57 18413106186300659293
16945 1 18198080100224774706
17357990 137 17702672025401493553
18186145 218 18129117734714834404
19765921 60 18059282283714987345
19837323 101 18194113255550535869
20511035 2 18114180860809178058
20559304 39 18056754334863210961
20653085 51 18059018409387732869
20711985 344 17616246327081635834
21041028 32 17904476303379590701
21501502 16 18334008389603993651
21524375 3 18335414724683149684
21947302 44 18187644648582939409
22112679 90 17339023844587514722
23402539 116 17766259252267817326
23419403 2 17252368180744452962
23557571 272 17184470361512173236
25 1 18270697418870056692
2748010 2 18267323082129689352
305870 269 18409720777145295048
430814 3 18411697724768975765
549884 4 17917714620946613328
5845 1 9222693110100167598
63268167 104 17988373627735801480
68419 9 17700942605222194543
7364860 26 18268427940838859071
74978 22 18124594443084560816
81228 2 17544760491711302866

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
4.48
2.51
1.36
1.81
1.44
-0.04
-3.79
-0.55
-1.05
0.21
0.05
0.09
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.226

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$