17109
 OpenBabel05082101303D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.8112    1.5756    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.3802    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    0.2428    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    1.3088   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.4762   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.5430   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.8641   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    0.3694    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.1368   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.6764   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.6920   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.0145    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    1.0329    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    0.1614   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    2.2232    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.7070    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305   -1.6349    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    1.2807    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    0.3851   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    1.9528   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17109

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.24
10 0.41
11 -0.15
12 0.41
13 -0.15
14 0.14
15 0.85
16 0.15
17 0.15
18 0.15
2 -0.24
3 -0.57
4 -0.62
5 -0.62
6 0.31
7 0.31
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 1 2 10 12 15 rings
6 4 5 6 7 10 12 rings
6 6 7 8 9 11 13 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>
000042D500000001

>  <PUBCHEM_MMFF94_ENERGY>
32.4845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290281092352428
10967382 1 18410855442958887590
11132069 177 18410571799071119857
11401426 45 18412541041592185985
11471102 20 18411416202653087342
11806522 49 18410009970462969359
12032990 46 18410862035828762423
13214271 11 18410574036992025039
13221675 6 18411419522504635967
13380535 76 18409731767914000922
14144814 61 18410856533901666945
14325111 11 18410575063272800864
14897335 6 18411418414619266974
15196674 1 18410856525295875463
15219456 202 18410292480115302742
15375358 24 18334295378870157107
15442244 35 18194964028563858634
15536298 74 18342459214447255534
15775835 57 18413390942600371646
16945 1 18338517568177382790
18186145 218 18335985250974627676
18522853 276 18412544310125829217
200 152 18060415833327530687
20510252 161 18272090440125991873
20645477 70 18342175518672214518
21267235 1 18338807731699080810
21501502 16 18338514140629891906
23402539 116 18341043111789210935
23402655 69 18342171133853119813
23463225 33 18408323267732828086
23559900 14 18269833108758419310
2748010 2 18410858724361433150
3312278 4 18412266163854125195
335352 9 18050568434847190902
34934 24 18410849979834567459
3545911 37 18410294717793231412
449060 62 18413389830430760242
474 4 17604155942662031668
4990 188 17988373598214011980
5104073 3 18410293571052775579
537710 114 18411985762461242628
53812653 166 18342735243294684760
58051976 378 18411982468168488468
69090 78 18342735217646265111
7364860 26 18270119003203808078
77779 3 18411139117006326591
8809292 202 18260834821376130075
9709674 26 18410862070088702814

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.56
8.43
1.73
0.61
1.2
0.16
0
-1.49
0
-0.03
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.802

>  <PUBCHEM_SHAPE_VOLUME>
168.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
