107838
  -OEChem-05092401353D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.0092   -1.6356   -0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.1871    0.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.4820    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -0.8313   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    1.5944    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.2851   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.4828    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.0824   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -0.8573   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.4884    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.2358   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    1.1218    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.2196    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    2.0089    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    2.3984   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.6159   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -2.1318    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.8411   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.9482   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -2.6460   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -0.4479    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.5384    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -2.2797   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    1.8939    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -0.4815   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107838

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.9
20 0.27
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.18
4 -0.33
5 0.18
6 0.45
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001A53E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1231

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570686632859804
10967382 1 18410855447243272910
11132069 177 18412820296033952984
11471102 20 18411695474163849693
12032990 46 18410863148183133046
12491281 212 18340217296963045489
12932764 1 17632290228617639774
13380535 76 18411134723218145359
14144814 61 18410855447359376072
14325111 11 18410573989478281324
15219456 202 18411138026037128149
15442244 35 18194964037333037354
15536298 74 18343301466345312840
15775835 57 18412550924259348984
16945 1 18340206280392900006
17844478 74 18187937196069605217
18186145 218 18272094868031291980
193761 8 17185876091122051798
19973954 147 18410857654925229708
200 152 18059845173913133557
20201158 50 18413107234188029975
21267235 1 18410583885067262946
21501502 16 18410854373517279678
2334 1 18410574023816738804
23402539 116 18342727524964075885
23402655 69 18269823243360900813
23463225 33 18335700516413125242
23552423 10 18333731346690368126
23559900 14 18272370863647675652
2748010 2 18410856559666208980
5084963 1 18272652354749194826
5104073 3 18410855460128175784
528886 8 18411412899817897048
53812653 166 18343295994335691824
57096353 35 18266740357956940228
63268167 104 18412266103576903080
6333449 129 18411416215664544293
69090 78 18343295977176869559
7364860 26 18269836419893426430
8809292 202 18261117391147534051

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.51
1.75
0.62
0.22
0.05
0.01
0.49
-0.02
0.09
0.02
0.03
0.02
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.939

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$