661336
  -OEChem-04252405513D

 32 35  0     0  0  0  0  0  0999 V2000
    2.4908   -0.1260    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.0216   -0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    2.0672    0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    2.4741    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.4791    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    0.2079   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.8845    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -1.1324   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.7308    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.2485    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    1.1280    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.3569   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.9857   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    0.6693   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.0332   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    2.8471    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.3687   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -1.6987   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -2.1710   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5322    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    0.9117    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.6455   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.9668    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -1.5381    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -1.0195   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -1.6585   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8842   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.7018    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0694   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    3.9153    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.1329   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -2.4897   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.84
10 -0.15
11 0.26
13 -0.15
14 -0.15
15 -0.15
16 0.47
17 -0.15
18 -0.15
2 0.03
27 0.27
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.37
6 0.37
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 cation
1 2 donor
3 1 3 9 cation
3 3 4 16 cation
5 1 5 6 7 8 rings
5 2 10 11 12 13 rings
6 12 13 14 15 17 18 rings
6 3 4 9 10 11 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000A175800000001

> <PUBCHEM_MMFF94_ENERGY>
51.2542

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343017800835418431
10616163 171 18339645516873751230
10618630 7 18409729547658235678
10967382 1 18266457792058529291
11543360 7 16153716452359556855
11578080 2 17605529134085765660
11680986 33 18193839468850212873
12032990 46 18411139160214488363
12403259 327 15051733118239396974
12553582 1 18410285900299661018
13140716 1 18341617031542773945
13288520 33 18413111636661455294
138480 1 14663860132244000328
13862211 1 18411695461574788503
14115302 16 17895205423366341230
14178342 30 17975397037587411546
14790565 3 17763469409117306561
14866123 147 17837777729241952347
15042514 8 18122907525547798696
15099037 51 18410006599187870805
15196674 1 18410856568229730670
15352361 1 18411418401703060878
15375462 189 18259985950711592298
15442244 35 18412546539546184753
15536298 74 18270679891008165136
16752209 62 18191853531670116465
16945 1 18410004403985062505
17492 89 18124311872722845927
17804303 29 18413109459308032957
18186145 218 17749659796764738263
18222031 100 18202557393314821815
19141452 34 18131350813061540647
200 152 18187365407020910018
20028762 73 18059011817325889703
20281475 54 18410013225758126736
20291156 8 18410573985320373122
20510252 161 18128253377015483888
20645477 70 18268144438959604583
20871998 22 18411975897090155960
20871999 31 18261391113655177060
21029758 27 18334584533622887277
21250096 35 18411134731945203978
21267235 1 18410583880782929615
21296965 67 18412261731353014472
221490 88 18191311691528570827
2255824 54 18191588759926708572
2297311 6 18271536290950748766
23366157 5 18042964470349621212
23402539 116 18200585904894891045
23463225 33 18411701010566591719
23557571 272 18058455301147872956
23559900 14 18412538795925871864
2748010 2 18339067311059045621
2871803 45 18334575724761150630
3004659 81 18114463375442488742
3091708 16 9138052700683608496
314173 41 18410300232721390470
335352 9 18411419480335743645
34934 24 18341045328424852116
352729 6 17473815130867732921
465052 167 18343027726309959695
5104073 3 18412826893082530465
7364860 26 18198059390093303720
8809292 202 18334297595442650907
8863177 126 17897742083187566187
9709674 26 18120372318180764939
9981440 41 17329984111019512337

> <PUBCHEM_SHAPE_MULTIPOLES>
350.51
8.28
2.62
0.68
1.24
1.24
-0.01
-5.17
-0.68
0.2
0.2
0.28
-0.09
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.818

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$