71030030
  -OEChem-05052418053D

 40 41  0     0  0  0  0  0  0999 V2000
   -4.2412    0.4398   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -2.1470    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    0.3804    0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.4590    0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.9107    0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    3.4428   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.9751    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.6279   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.6250    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    1.0693    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.2331    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    2.1012    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4829    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.2934   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.2922    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.2166   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -1.0775    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -3.0415   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.4787   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -2.5876    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.5775    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.9730    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -1.0193   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6625   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.1333    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.1241    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    2.0880   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    2.2939   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.3126    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -3.6901   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -3.4682   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -3.0445   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.1500   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.6442   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.2931   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.4763   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    0.6585   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -3.4409    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -1.7926    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -2.9076    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71030030

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 0.31
12 0.41
13 0.37
14 -0.15
15 -0.15
16 0.08
17 0.08
19 0.28
2 -0.36
20 0.28
28 0.15
29 0.15
3 -0.84
33 0.4
34 0.4
4 -0.62
5 -0.62
6 -0.9
7 0.37
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 6 donor
4 3 4 5 9 cation
6 10 11 14 15 16 17 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043BD50E00000001

> <PUBCHEM_MMFF94_ENERGY>
89.589

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18057018282384953263
1100329 8 16825307710902219931
11680986 33 18339636853945534969
116883 192 18340206280883581996
12032990 46 18410579495726497258
12553582 1 18264205820478164859
12555020 224 18338509743037419103
12623949 98 17832733505218617995
12760667 363 18127693725655331710
13134695 92 17846771949106050953
13140716 1 18340778048067174162
13533116 47 17988920059234134691
14115302 16 18113623373927453029
14252887 29 18341055224156226402
14790565 3 16541030062716766032
14866123 147 17838061398778126737
14911166 2 18335690634025901157
15099037 51 18335975398863190469
15196674 1 18409164449962677626
15536298 74 18413668007025445048
16752209 62 18117270350875444088
16945 1 18409166606595676217
1813 80 17531251685572528703
19591789 44 16755794387076894800
200 152 17774714355468425853
20403669 9 18128258891875136118
20645477 70 18343014489225781222
20871998 22 18339931505828869770
21029758 11 18341602720691196473
21267235 1 18411143497931211722
21279426 13 18265888065164134773
21307412 95 18269843012504969135
21521239 73 18129921444040692943
221490 88 18118123803990226209
23559900 14 18410571782497905536
2748010 2 18338507638012560417
3004659 81 18187643583800256534
314173 41 18334859428514372320
335352 9 18267868276699157605
34934 24 18339067298421940176
5104073 3 18410290341411494320
7364860 26 17978792642394041536
8809292 202 18260829328070429139
9709674 26 18341048515353856758

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
9.45
3.18
0.92
2.11
0.11
0.12
5.17
1.75
1.1
-0.09
-0.45
0.39
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.288

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$