3591866
 OpenBabel05082101313D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.7798    1.3103    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.5953   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -3.2419    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -2.2738    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.9210    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -2.7039   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.4931    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -1.5658   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.0788   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.0712    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    0.2771   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.1928    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.5599    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.7920    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.2272   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    3.0381    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    1.4517    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.9052   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -3.2462   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -4.2621    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -2.2211    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.2676   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.6281    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -3.1117    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -3.0386   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -3.5600   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.4253    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.7891    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.7390   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.9101   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.0306   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -1.8333   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.8154    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -0.9636    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    0.5564   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    0.2265    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    3.0470   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.3671   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.3652    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.6992    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.9645    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.6221    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.1562   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    3.7636   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    3.5621    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    2.2993   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  3  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3591866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.28
14 0.14
15 -0.29
16 0.06
17 -0.29
18 0.66
2 -0.57
43 0.15
46 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0036CEBA00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.6831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18193278709245950104
10759866 29 18113340843053263020
108634 29 18341339899026276686
11014199 57 16466987412092910286
11615756 56 18411416215554190150
12038231 1 17979075977075071912
12156800 1 11396524694406903578
12539773 59 16766461921761648889
12596599 1 17417826074641266614
12633257 1 18411139099863459050
12838863 1 18195778899898425346
13075007 39 17609244551416467531
13122387 1 17906734704710639882
13402501 40 18411981390210636298
14114207 22 15802639988887245979
14123250 116 17838623253667868209
1420 336 17476645273844977634
14251705 54 18049447242277226096
14251745 187 18412541020243930938
14363568 33 17182806778675219968
14931854 50 17763184639815219286
15635459 17 18413388726455249632
17093844 170 18411694379237645016
19930381 70 18268148648117127795
20621476 7 18050299355257314467
20765182 5 14594891946889720833
21141583 151 18053953844245433654
21249577 43 18411419535510720810
23590187 86 18411136952443315490
238 59 18050249684007626101
3524813 1 18410014355287221702
526903 126 18194683666157542971
539174 4 17477804580266236979
58250162 1 17185025069196474434

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.38
4.68
1.12
2.51
0.67
0.13
-0.08
0.09
-0.98
-0.3
-0.24
-0.02
1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.412

>  <PUBCHEM_SHAPE_VOLUME>
218.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
