7159
 OpenBabel05082101303D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5416    1.4814   -0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -1.4814   -0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769    0.0001    0.0025 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    1.3952   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.3954   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.7050   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.6854   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -0.6856   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.3815    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.6937    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.6934    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.4697   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -2.4696    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    1.2412    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.2407    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7159

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.24
3 -0.38
4 -0.62
5 -0.62
6 0.31
7 0.31
8 0.41
9 0.41

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 2 8 9 14 rings
6 4 5 6 7 8 9 rings
6 6 7 10 11 12 13 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>
00001BF700000001

>  <PUBCHEM_MMFF94_ENERGY>
29.7028

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289211682477428
10967382 1 18410575080394563334
11132069 177 18411412934019386369
11401426 45 18341607144169271107
11471102 20 18410853269721227694
11806522 49 18410291436902421479
12032990 46 18410579456945125990
12251169 10 18410855455843763515
13221675 6 18410573989620673651
13380535 76 18410857663657751527
13690532 89 18409448055227375219
14115302 16 17968387817809942591
14144814 61 18411138013152258881
14325111 11 18410855451633406596
15196674 1 18410856564446414311
15442244 35 18195246620326966314
15536298 74 18343019995410368390
15775835 57 18341897419481197773
16945 1 18267305318282083576
17802600 8 18410851049450183769
17834072 33 18201715198036991463
18186145 218 17967525787692891030
18522853 276 18413950581313492337
200 152 18131627890149599269
20201158 50 18410576175621948763
20510252 161 18200594696619508801
20528008 55 18411134749351601723
20645477 70 18412544280024420911
21267235 1 18410865334284706350
21501502 16 18410293609892103076
21501925 9 18410285891904470138
23402539 116 18201712947579649445
23402655 69 18341887460132728525
23463225 33 18408885126943949724
23559900 14 18341328968254971056
2748010 2 18410856564209050638
2871803 45 18261387824126881543
449060 62 18412829109559954352
5104073 3 18410574015290134691
528886 8 18411414029294186066
53655031 270 18412263930529082017
537710 114 18411985770993148477
53812653 166 18271520991839370952
69090 78 18342453751301700039
7364860 26 18343864416298734150
8809292 202 18260552259651374235
9709674 26 18411987952973931895

>  <PUBCHEM_SHAPE_MULTIPOLES>
289.7
8.16
1.68
0.62
4.33
0
0
0
0.01
-0.16
0
0.07
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.41

>  <PUBCHEM_SHAPE_VOLUME>
164.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
