5284570
 OpenBabel05082101313D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.9776   -0.4511    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -2.5568   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    1.8272    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.1445    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -0.6703    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3411   -1.2844   -0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3486   -0.1614   -0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9329   -1.4379    0.9850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445   -0.2635    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.5300    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.9473   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.0773   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.6415    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    1.4036   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.9819   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -2.3260   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.6323    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.9982    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.4862   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    1.6994    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    2.6402   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -2.0890    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.5820   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.0773    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1722    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.2502    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.4389   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.2092   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.8468   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.9663   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.6655    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    0.6902    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -3.7656   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -3.4571   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    1.0211    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    2.0305   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.6032   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.2082   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    3.4915   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    1.0762    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7 12  1  0  0  0  0
  7 23  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284570

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.14
13 0.27
14 -0.14
15 0.06
16 0.45
17 0.08
18 0.27
19 -0.15
2 -0.57
20 0.08
21 -0.15
3 -0.53
38 0.15
39 0.15
4 -0.81
40 0.45
5 0.14
7 0.27
8 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 5 8 10 17 rings
6 10 14 17 19 20 21 rings
6 4 5 6 7 9 13 rings
6 5 6 7 10 12 14 rings
6 5 6 8 11 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0050A2DA00000001

>  <PUBCHEM_MMFF94_ENERGY>
68.4094

>  <PUBCHEM_FEATURE_SELFOVERLAP>
47.719

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200046048717350496
10863032 1 18343582915272787806
10871710 139 17902243530798742804
10948715 1 18340204068611466496
11578080 2 17916599763754084584
12035758 1 17979073786932447434
12403814 3 18125438855007984602
12423570 1 18122941773448302970
12716301 132 18129643292741018986
13004483 165 17980174685739623014
13132413 78 16759427774505365601
13140716 1 18188504591093255481
13172582 1 18187090511670515097
13681431 1 17114350085133680526
141345 1 11932276827671934222
144361 1 18192180172417189546
14817 1 14681682584422310874
15852999 172 18269829826743612963
16945 1 18044115650359692834
17357779 13 17843382227792901015
19868273 325 18263360463708616056
20525323 117 18260547874452412858
20905425 154 17032755924094459099
22112679 90 18049451631728534078
22182313 1 18193300532365021739
22802520 49 16894282291874201957
2334 1 17972616646873214693
23388829 49 17760365887218109588
23419403 2 17201392656995706870
23559900 14 18059862706587184462
238 59 17617637883489972613
2748010 2 17755311062956077797
34934 24 17967814959303918996
4340502 62 17988646238332361161
495365 180 17619041968487073149
5845 1 17264084812709263118
7364860 26 17401479347608596813
81228 2 18193256693085166739
84936 31 17267480813243371399

>  <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.39
3.15
1.52
1.95
0.93
-0.21
-2.04
-0.92
-2.37
1.36
0.48
0.07
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
930.365

>  <PUBCHEM_SHAPE_VOLUME>
211.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
