66678
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.7584    1.2787    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -1.5886    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.9539   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.6201    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.4070    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.7686    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.1060    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.6392   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.2239    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.1473   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.7483    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.8956    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.4857   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -1.6138   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.8333   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.2940    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.8695   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.2822    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.1781    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.7144   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    1.8466   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.6680    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.0262    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.9604   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66678

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 -0.15
11 0.14
18 0.4
19 0.15
2 0.14
20 0.15
21 0.15
4 -0.14
5 0.37
6 0.1
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001047600000001

>  <PUBCHEM_MMFF94_ENERGY>
30.4208

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410283718397817321
11206711 2 18335141934198877301
11471102 20 18410288125456217101
12032990 46 18409455807923166211
12897270 3 18409446964258196335
14128692 85 18412831261053720150
14325111 11 18411136922225492168
161256 15 18411418405897509092
16945 1 18409731780724685962
17844478 74 18114190730728225313
193761 8 17833830473950447571
19973954 147 18339644425740587140
20201158 50 18408039623808442299
20645477 70 18413102849680906159
21501502 16 18338238141683671144
23402655 69 18267565937647179045
23463225 33 18408603660325026052
23552423 10 18260834769382490838
23559900 14 17694221063868916694
241688 4 18263646169049018760
2748010 2 18338514123402504581
369184 2 15482663550766362146
5084963 1 18343584027368539856
528886 8 18339637948882458162

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.58
1.69
0.63
0.84
0.18
0
-0.87
0.05
-0.11
0.01
-0.04
-0.02
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.309

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
