2200
 OpenBabel05082101303D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.2683   -1.1819    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.2812   -1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -1.1579    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.9428   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.1105   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.8961    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    0.3678   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.2238   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -0.1862    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.1113    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.8993   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.9514    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -1.2819   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.2284    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    2.2939   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    2.3460    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.5551   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    0.4986    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    3.0172   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    0.3351   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -2.1810   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.8804    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -2.8761    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -2.1013    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.0866   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    1.4563   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    0.6183    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -0.6940    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.1478   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.3498   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.4430    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.9708   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.0971    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    2.8165   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    2.9091    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -0.6815   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    1.1910    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    4.1029   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    0.9012   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2200

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
34
33
14
38
23
24
12
41
27
20
10
19
26
25
28
29
31
11
40
37
21
5
22
4
8
9
17
18
32
36
13
15
6
35
3
30
2
39

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.84
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.82
20 -0.15
29 0.4
3 -0.7
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.43
5 0.44
6 0.51
7 0.37
8 0.1
9 0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 donor
3 2 3 5 cation
5 2 3 5 7 9 rings
6 10 13 14 17 18 20 rings
6 8 11 12 15 16 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0000089800000010

>  <PUBCHEM_MMFF94_ENERGY>
84.7029

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18268995280634050065
10498660 4 18335985255660296908
10922049 32 9223232957345460381
11112241 14 17128438029016014456
11132069 177 18271796960747012426
12011746 2 18131631175150896616
12035759 4 18117584961736035412
12403814 3 17022613178848013183
12592029 89 10592050167283494117
12788726 201 18335981965462329048
12954195 1 18056775221563387254
12969540 114 18270381833405422207
13132413 78 18413387652982756341
13140716 1 18265330805662299562
14170010 4 18341045298834802137
14181834 199 18046619276943417404
14787075 74 17968664950458958339
14955137 171 18270136719701148779
15848700 24 18343292682662504125
1601671 61 18408041788693343109
16945 1 18343294868663928466
17357779 13 18342729706855129693
1813 80 18335139816679955156
18785283 64 17825404126305283517
18981168 100 17630307654961315850
200 152 16515401855121263626
20197701 30 9295290499880678009
20600515 1 18200888364765558532
20715895 44 17243835888903063709
21033648 29 17917986179429140963
21304253 335 18271255915422596017
23388829 49 18337402568697291737
23402539 116 18339915009281888310
23557571 272 18339922619900321468
23558518 356 17758953723488180491
23559900 14 18343867723603251126
312423 11 18042974164586485826
34934 24 18410284817957339887
350125 39 18194401083364626306
394222 165 16443921607962253644
537710 114 18260550038973524748
70251023 43 18050564037297539251
7364860 26 17980761863350015709
7495541 125 17023476360063596995
81228 2 18264777566582481032

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.65
7.63
2.48
1.28
0.04
1.52
0
-1.87
0.12
0.46
0.08
-0.22
0.24
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
853.232

>  <PUBCHEM_SHAPE_VOLUME>
213.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
