131397
  -OEChem-04252416493D

 37 39  0     1  0  0  0  0  0999 V2000
    0.8596   -0.6750   -1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.2342   -0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3086   -0.1751    0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8262    1.6914   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.1262    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.6660    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    1.9498   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.5787    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.5721    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -2.0887   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.2509   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -0.0293   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    0.5464    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -0.0140   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.5614    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    0.2811    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.4116    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    2.3959    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    1.9566   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.5207    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.0912    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -1.8271    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.9550    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    3.0127   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    1.3983   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.7404    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    2.2334    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.5531   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -2.6186   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.5956    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -2.6743   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.2941   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -0.2395   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.7940    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.2264   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.7970    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139    0.2955    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131397

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 0.27
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.41
28 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 1 2 3 6 9 10 rings
6 11 12 13 14 15 16 rings
6 2 3 4 5 7 8 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>
0002014500000001

> <PUBCHEM_MMFF94_ENERGY>
35.4614

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334569148839055856
10702982 57 18118674667937260014
10922049 32 18338811125081557558
11471102 22 18113890537962304856
12326174 3 18334863779173831230
12346645 6 18411133615163789453
12423570 1 11144412678401311066
12491281 212 17987521579465351536
13538477 17 17560790035846856599
14617773 55 17613985718363781974
14817 1 8638523548730718774
15219456 202 17312816095849913189
15279307 12 18202279221405494527
15309172 13 18262518216274447964
15502708 68 18334008410814741656
15775835 57 18339356495449408988
15852999 172 16370997503924276131
15906896 17 17906175405717167286
16945 1 18187358822719825328
1813 80 17769107747862663110
18175812 5 16588296215851547552
18186145 218 18342462594439155820
19049666 15 17097476623417363557
19786989 88 18260555558175441397
201361 129 18059582351462522289
20361792 2 18048882896718305535
204376 136 18190178069407679928
20559304 39 17417528004258953635
20645477 70 18334565816450849679
21524375 3 18268149932085612844
21730867 7 18186803564952643411
22802520 49 12751251284851719499
23419403 2 15145690656104032626
23557571 272 16805329898848849337
23559900 14 15792279394335790186
276578 36 18131354119737621170
430814 3 18341608278214723546
4340502 62 18337399331178018347
474 4 18339931505618347553
576247 118 17761226418112090646
7364860 26 18272094833597596662
77492 1 18202557393414950857
81228 2 17181939276890814888
81539 233 18333449863060406628
8272917 22 18336264553193810493
9981440 41 16696084815783794304

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
5.15
2.14
1.44
3.65
0.95
0.05
-1.86
0.77
-2.07
-0.32
0.28
0.16
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.653

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$