16925
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.5927    1.3892   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.3892    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.7035    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    1.4676    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.4676   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.6934    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -0.6935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.4691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    1.2466    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    1.2466   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    2.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.2467    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -2.5434   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.2468   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.2411   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16925

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.14
11 -0.15
12 -0.15
13 0.15
14 0.15
2 -0.62
21 0.15
22 0.15
3 0.31
4 0.31
5 0.17
6 0.17
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings
6 3 4 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000421D00000001

>  <PUBCHEM_MMFF94_ENERGY>
34.434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410007732389732981
10967382 1 18338516455538039143
11471102 20 18410569587653572869
12032990 46 18410863118071038603
13380535 21 18338248149062939840
13380535 76 18337105786810325754
14144814 61 18411138038937854433
14325111 11 18410573989520511809
14576447 43 17769639125722455775
15219456 202 18410011039493023120
15536298 74 18343019991400237696
15775835 57 18341901826207509153
16945 1 18411135822908789859
17844478 74 18041290919468340121
19973954 147 18410576179922054345
20201158 50 18340767027081086431
20645477 70 18411976945283826415
21501502 16 18411982463846874245
21501925 9 18337940238747359722
2334 1 18410575119059747046
23402655 69 18341600509257357989
23463225 33 18408884010315762746
23552423 10 18333450949660829950
23559900 14 18198060271421611462
2748010 2 18410292514485538694
369184 2 18411981364635913849
5084963 1 18272086059021602619
528886 8 18339356478253325897
53812653 166 18200590431622012280
63268167 104 18412267246011830065
7364860 26 18343301466382229602
8809292 202 18260836985696905307

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.99
4.91
1.81
0.6
0.29
0
0
0
0
0.55
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.67

>  <PUBCHEM_SHAPE_VOLUME>
129.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
