431429
  -OEChem-04182401203D

 42 44  0     1  0  0  0  0  0999 V2000
    1.6410    2.1106   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.5615   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    1.2376    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0271    0.5847    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.9559   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -0.5299    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.1905    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    2.0526   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.1358   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -0.7492    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    2.9211   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.0488    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.5979   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.1262   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -1.6587    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.7893   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.6737    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -2.2407   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -2.5628    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.6956    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.4588    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -0.2111    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.4330    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    1.6147   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    2.6746   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    3.5746   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    3.5691   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    2.7823    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.4062    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    2.6167    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.1010   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.0994   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.8045   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.3418    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -0.8187   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -2.3769    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.5124   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.8108   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -2.9250   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -2.1310    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -3.3520    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -3.0371    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
431429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
9
4
1
10
8
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 -0.14
11 0.28
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.81
3 0.42
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.28
5 -0.17
6 0.28
8 0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
5 4 5 6 9 10 rings
6 1 3 4 5 8 11 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006954500000002

> <PUBCHEM_MMFF94_ENERGY>
53.1479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17676489462351739143
10764073 3 16173742630756495408
10922523 26 18263352763164583151
11578080 2 18059565854826195232
11582403 64 15888181035878046764
116883 192 18335132077418140613
12363563 72 18341336582984580262
12553582 1 18262813860464540346
12617007 42 18113897195272565701
13533116 47 18129667538454078715
13544653 18 18131071502658429310
13583140 156 16342834664672194745
14022347 108 17603856798247893801
14115302 16 15430299369660340512
14790565 3 17399511226069428341
14866123 147 17906449927289064331
15475509 8 18265337197285773181
15848702 151 18411133680158179975
16945 1 18056191616706427817
17357779 13 18341326700074584046
1813 80 18268448883115329175
18186145 218 18114450245811432049
19591789 44 17398943882691114349
20645477 70 18341043125017257439
20671657 53 18408887321461475283
20871999 31 18041003899208796126
21069387 34 18201995569138678367
22802520 49 18334570231054750545
23114952 82 17896041108006377597
23419403 2 17985235565916105208
23526113 38 18040720302544563138
23557571 272 18262785282079096208
23559900 14 18261383490061839625
27216 239 8140354690272523662
2748010 2 17533207798890364489
394222 165 15265073678553138786
4463277 69 18201716262682660759
5262128 65 18187649153819120437
7364860 26 17973726067011712917
81228 2 17909840838239440888
84936 31 18057314200877405744
9709674 26 18043808904212475387
9981440 41 12615041706303165998

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.8
2.98
1.6
1.84
0.6
-0.12
-6.47
1.64
-2.34
0.42
-0.53
0.2
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.054

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$