14964398
  -OEChem-04172421333D

 33 34  0     1  0  0  0  0  0999 V2000
    4.7976   -0.1388   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.4748    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    1.6480    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    1.4458   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.0716   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -1.0274   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.7961   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.4250    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.6448    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2278    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.8616   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -1.6769    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    0.1884   -0.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2672    1.6801   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.8059    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.5554   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.2297   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    1.5412   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -0.0442   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.0237    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.0861   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.9889   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    1.6211    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4965    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1730    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -2.8442   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.3614   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.5184   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.9401   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    2.2867    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.9790   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.1015   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -1.1434   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14964398

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 0.14
11 -0.15
12 -0.15
13 0.27
2 -0.14
23 0.15
26 0.15
28 0.15
3 0.14
32 0.36
33 0.36
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings
6 2 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00E456AE00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9748

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342449344216738088
11206711 2 18271231798943345469
12119455 92 14779258726612421722
12173636 292 18411132580023975909
13380535 21 18200316511624507371
13380535 76 18411138008862968987
14252887 29 11242254009326725552
14289901 80 15213297529998482923
14325111 11 18411416185293798657
14911166 2 18201996629599792229
14943859 89 18343301470123477946
14993402 34 18334290980849915805
15775835 57 18259705588395096620
16945 1 18271511070612597067
17834072 32 18189894228030953797
18186145 218 18409725166723216932
200 152 15051735278971384642
20279233 1 16773798112866608518
20300324 65 18202281433107572629
20645476 183 18334292084788801754
20645477 56 18341328998235534608
21501502 16 18196928881944859467
21524375 3 18335421253207603930
22485316 2 10592046847183921246
231179 274 17822285734823405484
23402539 116 18272081699993787660
23463225 33 18336819776058182218
23493267 7 18187081758664160619
23559900 14 18060135454084458408
2748010 2 17765979980868058355
474 4 17314514927573012508
4990 188 17632579339972388901
53812653 8 18410854369433464931
57096353 35 18341601634074455367
58051976 378 18341891844687669733
7364860 26 18126845984730904814
9981440 41 17396422080222875936

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
7.4
1.81
0.79
3.79
0.02
-0.02
-2.02
1.27
-0.52
0.18
0.19
-0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.398

> <PUBCHEM_SHAPE_VOLUME>
160.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$