9859407
  -OEChem-04242423333D

 37 40  0     1  0  0  0  0  0999 V2000
    0.9949    1.5372    0.0046 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2279   -0.7131   -0.2697 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1653    0.9792    0.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9459   -0.5405    0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4120    1.8642   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.3037    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.8400    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.0372   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.1979    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    0.7363   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.2076   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.0101   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    1.3055   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -2.1242    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.2727   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300   -1.2586   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -2.3350    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.2106    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -1.0817    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    1.7132   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    2.9229    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.3880    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.8839    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -0.6194   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -2.1269   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    0.9495   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.2486   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    3.2160   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.2912   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    1.6542    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.2690   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -2.9732    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.4434   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -0.8353   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.0602   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -2.3475   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -3.3406    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9859407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.84
10 0.27
11 0.37
12 -0.14
13 0.14
14 -0.15
15 -0.15
16 0.27
17 -0.15
2 -0.81
32 0.15
33 0.15
37 0.15
4 0.14
5 0.37
7 -0.14
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096714F00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2822

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342454803552778875
10756046 5 18411413999582732613
10967382 1 18408611382976982680
11471102 20 18334293162698479444
11578080 2 17914304975481228841
11769659 78 18272926094584887131
11806522 49 18343013406914900546
12202030 40 15482404083260157429
12553582 1 17974574597999281818
13009979 54 18058452001980532850
13140716 1 18336275599675571088
13380535 76 18262521519494286096
13583140 156 16298945501765306744
14181834 199 18187366519517491334
14250199 8 18408328765238225885
14251717 144 18408318908399220358
14576447 43 18199460133663312383
14617773 55 18130235882115868433
14787075 74 17486480787782006400
15375462 189 18272940448755779547
15442244 35 18267306421840765424
15536298 74 18343303643746038920
15852999 172 17750792336369098554
16752209 62 17703781510407528591
16945 1 18261967262301574752
18186145 218 17530964670330761347
19422 9 18272090483043697679
200 152 18343016705096232582
20645477 70 18409445886696464175
21267235 1 18340216197578264811
21501502 16 18340772554619392456
21634736 98 18412546513517957254
21639500 275 18261390082915753964
22112679 90 18059863835298251281
221490 88 18334867146428756699
2255824 54 18335145280337226446
2334 1 18264783227565499112
23388829 49 18338799992341794608
23402539 116 18265889164749712498
23402655 69 18410012092008307445
23419403 2 17400297595994432176
23463225 33 18339928095329496090
23557571 272 17418091014173306922
23559900 14 17560798767626152162
23598291 2 18270407091933749821
25 1 18187366566334798400
2748010 2 17759820516813458336
3082319 5 18342174475195101711
34934 24 17974006141860155656
474 4 18260271892512377604
57096353 35 18341333391585944109
603831 33 18201715206146800255
63268167 104 18408609145019589641
6992083 37 17910685267068803875
7364860 26 18341614802523338352
77492 1 18201444648955843915
7832392 63 18267590095804120233
84936 182 18271809093977474024
90525 40 18059859441615428751
9981440 41 17978224195209406208

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
6.15
2.47
0.98
2.92
0.05
-0.04
0.92
-1.76
-1.28
-0.11
0.6
0
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.087

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$