3083577
  -OEChem-04262408093D

 32 35  0     1  0  0  0  0  0999 V2000
    3.0470    0.7128   -0.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.5777    0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.8671   -0.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5845    0.5846   -0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8374   -1.2704    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.7603   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.9590   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -1.0860    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.2250   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    1.5331    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.3334    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.2550    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -2.1387   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    2.3606    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.9118    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.1096   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -1.5612   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.7020   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -2.3164    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -0.6686    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    2.7121   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.8322    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.3108    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.8033    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.6708   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.0429    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.3951    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -3.0895   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    3.4286    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    1.9275    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.9012    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -3.0417   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.9
10 -0.18
11 0.27
12 -0.15
13 -0.15
14 -0.3
15 -0.15
16 -0.15
2 0.03
25 0.36
28 0.15
29 0.15
3 0.14
30 0.27
31 0.15
32 0.15
4 0.27
6 0.18
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 2 9 10 12 14 rings
6 1 3 4 5 8 11 rings
6 3 4 6 7 9 10 rings
6 7 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
002F0D3900000001

> <PUBCHEM_MMFF94_ENERGY>
28.851

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.872

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18195247719790945805
11132069 177 18411696556717141344
11578080 2 17751889584771409588
12202030 40 14563103463707044880
12251169 10 18263923237700201698
12382932 28 18341332184615763640
12553582 1 18196374942580078799
13140716 1 18196657521447183123
13172582 1 18265055734392052169
13221675 6 18339085985402664870
13380535 76 18268989778812397677
13538477 17 18335701633014984006
14144814 61 18410293609844721314
15076042 46 18339922614993476338
15375462 189 18261960763952966883
15375462 478 18410287038518566758
15442244 35 18336542699534268370
15669948 3 18413108385392298286
15775835 57 18335990783045732424
16752209 62 18412256229673955791
16945 1 18413113878581415357
17804303 29 18197778791738340210
1813 80 17025159523751768302
19868273 325 18340487862843915983
20510252 161 18202005404038747241
20525323 117 18342733005405694383
20559304 39 18408323319541675282
20871998 184 18201999936661488871
21249577 28 18408605898192975812
21267235 1 18408612478130755314
21501502 16 18408887342962536052
22445834 79 18187359879371672058
22802520 49 17773056166957903182
23184049 29 18268991058264284901
23236772 104 18260265256787756226
232386 152 18410576201607881198
2334 1 17691690403768429205
23388829 49 18336823199146870166
23402539 116 18272639169611319351
23419403 2 17762291024509003949
23463225 33 18335139769682981260
23552423 10 17974853070824922773
23557571 272 18131355228271823650
23559900 14 18201444632493471116
2748010 2 17907310844761776557
3312278 4 18262238948837041923
34934 24 18054223503661195821
427121 178 16195136022320229099
53812654 25 18341887536772220143
58807428 26 18050568439348036115
6992083 37 18187930504294507636
7097593 13 17972865974367959322
7364860 26 17767966793757519105
77492 1 18113058237946369574
90316 7 18116419372041808040
90525 40 18412265008334083119

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
5.35
2.42
0.83
2.41
0.27
-0.01
-0.74
0.6
-1.4
0.12
0.4
-0.05
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.207

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$