64112
  -OEChem-04192423433D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.4481    1.2984   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018    0.5887   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.8943    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.3797    0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.8300   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.2286    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.0947   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1114   -1.6224    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.7653    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.5475    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.7420   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.2651    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.8067    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.6136    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -0.9530   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.3884   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.1065   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    0.5939    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.1249    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -0.6839   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    1.0942    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -0.6452    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.6144   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -3.0448    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -3.6835   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.6203    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -1.9480   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    1.4716   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.2124   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -0.0689   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -0.1570   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64112

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.09
11 0.18
12 0.28
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.68
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.4
4 -0.42
5 -0.63
6 0.3
7 0.28
8 0.45
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
6 10 11 14 15 16 17 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000FA7000000001

> <PUBCHEM_MMFF94_ENERGY>
44.9656

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17459738238707373709
10608611 8 18267306619762805824
10967382 1 18412553097982214842
11471102 20 18413390925573548172
12236239 1 17418383463313412633
12251169 10 8286195059141606673
12670546 177 18272647965535426215
12730499 353 18261114028979035611
13140716 1 18269843167503027946
13380535 76 18341618126717489370
13583140 156 17313108583043617664
14115302 16 18336277824563679652
14251717 144 18343021068777717502
14911166 2 18341338833620789670
14943859 89 17095245825671891936
14993402 34 17561084713136323173
15196674 1 18339645636858165034
15775835 57 18411699898265118175
15885798 251 10519988179720946855
16945 1 18342190938095027618
18186145 218 18411985736633189269
200 152 17846781788675224048
20645477 56 18262235641860059944
20645477 70 18343305833715552207
20871999 31 18266459991108509550
21637258 2 15051726443749014132
22713019 99 18131637763905002966
231179 274 17822005402345028981
23227448 37 18190746538161838524
2334 1 18053954123755749098
23402539 116 18341888606308624356
23402655 69 18342735191997722245
23493267 7 17821734948312409776
23557571 272 17386022667075646755
23559900 14 18272375317439266240
25 1 18411135822872067991
2748010 2 18127422369721355426
2871803 45 18341047424247820213
3060560 45 18410851040659795990
34934 24 18339921619267737690
353137 74 18341055116423321760
3759504 43 17749677384192001354
4047638 21 18259705596768681856
4072396 5 18336813218154610026
465052 167 9799684930883527877
495365 180 17560228237018627784
4990 188 18060423508001539815
57005193 9 18411981369194787770
58051976 378 18411981342939661429
69090 78 18410855485924553719

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.82
2.13
0.87
4.03
1.06
-0.01
-2.65
-2.56
-0.18
0.14
0.39
-0.14
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.349

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$