63339
  -OEChem-04252401353D

 36 38  0     0  0  0  0  0  0999 V2000
    0.9152   -0.5927   -2.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.7177    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    0.1768    1.3825 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.6249   -0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    0.4444    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.7454   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -0.1592    0.3369 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8966    0.2864    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.6044   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.4834    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.6479    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.6979   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.2277   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.6548    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.5037    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.8192   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.3756   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.8496   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.0082    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.5070    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   -1.3396    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.1643    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -1.9409   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.0572    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -2.4297    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7793   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.5677   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.1493    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    3.6411   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    1.7639   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.8036    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -2.1289    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909   -0.0356   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.5938   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.3161   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.9641   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
63339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.54
12 0.18
13 0.08
14 -0.15
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 0.13
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.15
25 0.15
26 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.24
6 -0.63
7 0.91
8 0.12
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 10 12 15 18 21 22 rings
6 5 6 9 10 11 12 rings
6 8 13 14 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000F76B00000002

> <PUBCHEM_MMFF94_ENERGY>
106.2489

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271793667303675456
10906281 52 18266201515882226389
12035758 1 18060132176286037506
12107183 9 17029072611902836720
12119455 92 17846494842031478046
12166972 35 16877949368602548317
12236239 1 16805603659404932896
12592029 89 17703225122848007678
13288520 33 18187083957819031129
13583140 156 18119498043454447904
13590594 115 15068619375042727295
13862211 1 18187642540002047035
14115302 16 16878233059998615755
14294032 229 17459737144207988861
14386348 63 18272091586670847163
19141452 34 18130508630336452111
200 152 15719391728700176581
20344682 1 18273215283175246612
204376 136 17203325645645118438
20600515 1 18261967300951376085
21033648 29 17703210854665886112
21267235 1 18114750425592419227
21682296 61 17273711853613820526
22079108 93 16200143326768964202
22224240 67 17489582389819343127
2297311 6 18336272271113021292
23402539 116 18408036321226316767
23557571 272 18338804416068698549
23559900 14 18335143081324325652
26918003 58 17418379112211121163
3004659 81 17749113300862501204
335352 9 18259702312105183229
34797466 226 18335997436556618884
465052 167 18342461456452014394
474 4 15122924323195236306
5104073 3 18058453093017971962
59755656 215 18260266309086944243
67856867 119 17677059069705358452
7495541 125 18411418444847925928
77492 1 16805326573884896089
81228 2 18194141624364031033

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
10.98
1.83
1.44
3.18
0.65
-0.41
-2.03
2.68
-1.19
-0.55
1
-0.47
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.212

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$