59015011
  -OEChem-04242422033D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.8513    0.0638   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.0656   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -0.2439    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    0.8647   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5470   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.0420    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.3597    0.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3922    0.1950   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -1.5700   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.1160   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.9152    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.4104   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.6208    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -1.8687    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    0.3386   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -0.4082    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.0708   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    1.8046    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.0264    1.6256 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.5915    0.3587   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    1.1273    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -0.5643    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.4461   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.0021   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.3075   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.4049   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.4298    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -0.9279   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.9140    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -2.4145    1.2907 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.0625    0.9495 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.2920   -0.3850 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    0.5155   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  4  19   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015011

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 8 9 hydrophobe
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03847F6300000001

> <PUBCHEM_MMFF94_ENERGY>
32.053

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18272368680865351256
11401426 45 16630805499986875641
11543360 7 17968668240635515260
12236239 1 15482672385772565965
124424 183 18273496788369520523
12500047 106 18334008410778097739
12815109 37 17275101721661658552
12916748 109 16950568761437329101
13571099 22 18341615906118852282
13675066 3 18342736347269941754
13690532 89 17489586761932279732
13705890 14 18335144223801431192
13760787 19 18335986449518708726
13760787 5 17489311918527732912
14252887 29 17060070246087951198
14943859 89 13984666953549275792
14993402 34 16988840588162790932
16945 1 16845022293690361080
17834072 33 17968383450192063068
17862501 102 14836400332896327270
18186145 218 18259988175668090792
19026448 4 18261393394441151112
200 152 17632857507877067876
20279233 1 17967821535441856378
20645477 56 18113899364452569917
20645477 70 18271244920227223182
22485316 2 18114179735728161066
23175994 123 18202288004281246785
23402539 116 18408597059693723437
23557571 272 18259704505968535525
23559900 14 18411417349958157256
26918003 58 18413951689699930330
4072396 5 17274820194971351511
4990 188 17167582674383565330
58051976 100 18187085091516707111
633830 44 15936413363923868438

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.21
1.27
1.12
3.46
0.44
0
1.13
0.81
0.16
-0.2
-0.6
-0.12
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.716

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$