62513
  -OEChem-04192406093D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.0310   -0.8133   -0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.6718    1.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.2172    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -0.7684    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    0.1042   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.6339    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    0.1908   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.0559   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921   -0.7504   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.5961    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    0.7491   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -1.1062    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.5018   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -1.3534    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.5494   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -0.6377    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.8056    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.8540   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    0.8869   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -1.4080    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    0.3349    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.2033   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.0225   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.9303   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    0.2197   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191   -1.5320    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    1.5755   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.7558    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.1283   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.1698    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.7412   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.81
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
27 0.15
28 0.15
29 0.15
3 0.34
30 0.15
31 0.15
6 0.27
7 0.27
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000F43100000001

> <PUBCHEM_MMFF94_ENERGY>
36

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17313099769860111140
10989021 7 17917991719478224248
11471102 20 17967532393600401734
12491281 212 16298382405703694101
13024252 1 12107799501092027937
13538477 17 18195531398139068752
13581323 91 15698002941715813710
14943859 89 13118000002545948683
14993402 34 17989211490071644575
15219456 202 17458067100795832766
15375462 189 18410012177849585507
15906896 17 18053394201416856465
16945 1 17895198864808549844
18186145 218 17531238422766304935
200 152 18407757028029851174
20201158 50 17967533471473890122
20279233 1 17095245826109741738
20361792 2 17988634224855160045
20645477 70 17967529052031949610
20653085 51 16298391231761228077
20671657 53 17967811605192625062
21296965 67 18272929436111751905
228727 97 18339936973464941716
23402539 116 18343300340826524158
23402655 69 17749382650661459815
23419403 2 18125406857085742236
23557571 272 17489872605513372376
23559900 14 17385438835038854394
25610 137 18409171030063720936
2748010 2 17465122804698241610
4028521 119 15574984070731961775
465052 167 18058453278324460519
528886 8 16878218757594015523
57812782 119 17385441029397877454
69090 78 17095238137849438403
8030462 33 18337116679058274460
81228 2 18128832857981691921

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.71
1.6
1.24
0.52
0.7
0
-2.41
1.63
-0.16
-0.69
0.43
0.32
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.357

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$