5288826
 OpenBabel05082101313D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.9930   -0.4740    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -2.5168   -0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.8421    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -0.0101    0.4474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -0.7149    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2913   -1.3046   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3441   -0.2023   -0.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9377   -1.4750    0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1988   -0.3907    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    0.5302    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.1052   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    0.4754    1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.4306   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.5067   -0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5066   -1.8183   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.6306    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.3492   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733    0.7916    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.5415   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.7217    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    2.6936   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -2.1759   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.6035   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.0128    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.3335    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.1174    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    0.9596   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.9680   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    1.5205    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.4584    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.5067    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.7947   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.7505   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.8479    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.4055   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    0.7352    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    3.2824   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    3.5638   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -2.6446    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    1.0686    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  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 12  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 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  1  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5288826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.42
15 -0.29
16 0.08
17 -0.29
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
3 -0.53
32 0.15
33 0.15
37 0.15
38 0.15
39 0.4
4 -0.81
40 0.45
5 0.14
6 0.14
7 0.27
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0050B37A00000001

>  <PUBCHEM_MMFF94_ENERGY>
74.8429

>  <PUBCHEM_FEATURE_SELFOVERLAP>
52.873

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18201451224619826784
10863032 1 18271807882738128182
10871710 139 17975427020448559044
10948715 1 18269553840856601268
11578080 2 17916862543033451120
12035758 1 17979921506076134602
12326174 3 16761939621672351259
12403814 3 18127127700562790162
12423570 1 13554306196661771698
13132413 78 16832327581639147097
13140716 1 18188786057421996321
13172582 1 18260836951273720209
13681431 1 17258466355483259718
141345 1 11468367428490074574
144361 1 17623048910753830566
14817 1 13651070280742688743
15852999 172 18199182901892535827
16945 1 18189637062236146638
17357779 13 17772166846782183447
18393751 57 17187542376137546200
19868273 325 18263924500288743760
21524375 3 18267574711299526024
22112679 90 18121790679236681172
22182313 1 18194427527483256583
2334 1 17972616638225251261
23388829 49 17833828657105785732
23402539 116 18338509850163596911
23419403 2 15694871661581035675
23557571 272 18270408299151999272
23559900 14 18059580127798590934
238 59 17618764874292193101
2748010 2 17975155161707925181
34934 24 18113338621838265964
495365 180 17547829890269334821
7364860 26 17256519721717681045
81228 2 18194937829152466419
84936 31 17124492616027647943

>  <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.45
3.02
1.55
2.3
0.24
-0.13
-1.6
-0.99
-2.59
1.17
0.46
0.26
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
930.437

>  <PUBCHEM_SHAPE_VOLUME>
211.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
