33177
  -OEChem-10101916473D

 41 43  0     0  0  0  0  0  0999 V2000
   -5.8032    0.0279   -2.2296 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    2.7590   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.6760    2.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -3.8932   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -2.5932   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.0843    0.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.2179    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    0.9585    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.1921    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.0558    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -2.1803    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.7908   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.3387    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.4834    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.3503    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.1615   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    2.9255   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.2649    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.8758   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.1029   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.5562    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1839   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.4750   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    0.1051   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    1.9259   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -2.8973    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.7881    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.1548   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    2.9474    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -2.8240    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -2.4013    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -3.2551    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.9906   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -0.3357   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    0.8467    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -0.4718   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877    0.7000    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    2.5635   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1584   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422    1.5007   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -4.3684   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33177

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 -0.09
11 0.32
12 -0.15
13 -0.15
14 0.18
15 0.57
16 0.08
17 -0.15
18 0.09
19 0.66
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
25 0.28
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.5
5 -0.57
6 0.05
7 -0.15
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 19 anion
5 6 7 8 9 10 rings
6 18 20 21 22 23 24 rings
6 7 8 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000819900000001

> <PUBCHEM_MMFF94_ENERGY>
71.0295

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.821

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17897170328260556500
10693767 8 18130792231269253566
10764073 3 14495479070545885784
10928967 22 17056936779852192103
11477941 20 17262198768865541054
11578080 2 17240495714485970950
11725454 13 17313656169930650145
11796584 16 15195024724887775749
12035759 4 18131637802622940846
12553582 1 17975144131926519762
12730499 353 18040150738974612569
13009979 54 17559680542467554691
13149001 5 18188791468948998674
13257819 101 17385998529074769428
13583140 156 16806172206028386840
13911987 19 18192163791813668044
14508225 48 17976264539203036958
15342816 4 16629944621427227945
15475509 84 8573893297451759503
15842332 3 17630906927104941553
17818456 19 17414724155214245201
1813 80 18127121966286129782
18915476 22 18335996332059102571
20645477 70 18407764728673922739
21120745 212 15657703371131023083
21304303 282 17191471995722970384
21344244 246 18412548725858891446
21521239 73 18131636716186132284
22182313 1 17822876254372509659
22907989 373 17324655860232405756
23114952 82 18334574624779777733
23557571 272 16733280022571733921
23559900 14 18194978559467655020
23566358 2 18337404840914638611
23598291 2 18200596870015229393
238 59 18335979852401183563
25 1 18262237827834838120
25147074 1 17845387560818400665
266924 1 17988373576275380697
3060560 45 18338515356591323324
312425 83 18190722194925352773
3380486 77 18044076978442888938
34797466 226 18186790384694849671
350125 39 17684952575007368528
392239 28 7850703813922710085
4017518 198 18130513041963970686
4280585 95 18124029027640914406
46194498 28 18263068956010147047
53917941 68 17908981351123239372
5969126 39 17906733605922445822
633830 44 18262521382282199185
70251023 43 18193554463484413179
7471813 234 18268424629587879080

> <PUBCHEM_SHAPE_MULTIPOLES>
478.76
9.59
3.5
1.8
7.41
2.14
0
-3.75
-5.79
-6.46
-0.76
1.78
0.41
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.142

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$