6292
 OpenBabel05082101303D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.1309   -2.0650   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.2368   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    1.8000   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -0.0165   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    1.5317   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.5898   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -0.8877   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.1423    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    0.7421   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.1316   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.6252    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    2.7287   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.3865    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.0297   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.0219    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -0.3759   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.5033   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -1.3250    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    0.0016   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.0333   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -2.6665    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    2.7116   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.7089    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    3.6612   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.4887    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    2.0610   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.8080    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.1283    3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.9549    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.4666   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -0.6934   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -2.1254    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    0.2364   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6292

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.24
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
4 0.12
5 0.45
6 0.09
7 0.54
8 -0.14
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 2 3 5 6 7 9 rings
6 4 8 10 13 16 17 rings
6 6 9 11 14 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000189400000001

>  <PUBCHEM_MMFF94_ENERGY>
80.9044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260545628353620739
11132069 177 18411699868200197517
11543360 7 15647054910480451203
12236239 1 17676488324522970070
12553582 1 18334573542975585161
13009979 54 17752468873043571498
13134695 92 15769772455428430400
13140716 1 18338802337847625537
13538477 17 17894632582192849410
13675066 3 17846777446848305691
13760787 19 17167864171088482587
13862211 1 18410570700055857935
14115302 16 17530969119864158482
14289901 80 16128367190612104931
14386348 63 18060703879182341230
15196674 1 18410575132329920293
15375462 189 17822285769109433937
15536298 74 18341049743329836273
15848700 24 18343861134389923309
15848702 151 16559037064632603143
1601671 61 18336829684938137013
16752209 62 18261382335074378651
16945 1 18410007707173550789
17804303 29 18410856585947773961
18186145 218 18114456859792068789
18222031 100 18341885333923372311
19141452 34 17704072928096698015
19862831 5 17749113291972009606
200 152 16515682225937983596
20028762 73 18057607766810326911
20233049 118 18260267451489657652
20600515 1 18339630239621994320
20645476 183 17458633349395193027
20691752 17 17459176542525387521
20905425 154 18054512404679066134
21033648 29 17346586457504455827
21267235 1 18409738382796619939
22892500 29 16486966315220520000
23175994 123 17131839758735132424
2334 1 18122062272084682341
23366157 5 17898288556928923676
23402539 116 18341608209521744414
23532345 42 18341604940903893416
23557571 272 18272091552860014324
23559900 14 18342743971100688646
2748010 2 18265329706630751957
335352 9 18410576172102396429
43471831 8 18262796255130012250
465052 167 18188501288780226747
474 4 14044583779138515058
5104073 3 18267591376558579665
69090 78 17275097349422128279
7364860 26 18127412478063987288
77492 1 17603869966564479420
8272917 22 16371000742018588707
9709674 26 18122062271942173083

>  <PUBCHEM_SHAPE_MULTIPOLES>
375.18
8.39
1.87
1.25
1.86
0.86
-0.41
-2.24
0.73
0.95
0.06
-1.66
-0.1
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
827.321

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
