66697609
  -OEChem-08092309093D

 24 26  0     0  0  0  0  0  0999 V2000
   -1.5026    0.6965   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.8002    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.5092   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.6519   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.2519   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.6979   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.4488    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.7735    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.5747    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -1.2129   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.0956    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    2.1307   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.1311    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    2.3374   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552    0.6509    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -1.7042    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -2.7010    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.6506    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -2.2760   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.7649    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -0.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66697609

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.02
11 -0.15
12 -0.14
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.51
4 0.1
5 -0.05
6 0.01
7 -0.29
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03F9B98900000001

> <PUBCHEM_MMFF94_ENERGY>
47.9805

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032673017909199607
10608611 8 18410570699507153705
10967382 1 18410575071825662790
10980938 120 18410292497527423354
11132069 177 18341324548316827112
11471102 20 18410851044901807668
12032990 46 18410300211077664371
13221675 6 18410292514490962698
13380535 76 18411136948016505399
13897977 150 18410853278385112701
14144814 61 18410292510185348608
14325111 11 18410573998041835649
15196674 1 18410573993746673478
15309172 13 18412834581395983323
15442244 35 18267021652861684482
15536298 74 18343301461818301950
15775835 57 18411422825308028380
16945 1 18194401314849248322
17802600 8 18410285913110352556
17844478 74 18040722463145318653
18186145 218 18342181029072699724
193761 8 17690279734565864481
200 152 18131059451317690229
20201158 50 18412263913059244262
20510252 161 18272373074601389233
20645476 183 17823998911594991326
20645477 70 18340200796110228871
21267235 1 18410865355754294054
21501502 16 18339357582128648606
2334 1 18410856602594743781
23402539 116 18271515459652273508
23402655 69 18342451522134578349
23463225 33 18407759222673567988
23559900 14 18343867728203998060
2748010 2 18410295834490003215
335352 9 18122624946542778262
5104073 3 18410856568235006401
528886 8 18410851070756039986
53812653 166 18342453768249408824
63268167 104 18413393128685932571
69090 78 18271802449652004079
7364860 26 18269556035717115702
8809292 202 18261117391142181322
9709674 26 18412268367067255750

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.31
1.88
0.6
0.39
0.15
0
-0.89
0
-0.13
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.032

> <PUBCHEM_SHAPE_VOLUME>
145.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
