10178
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.5360   -3.5543   -0.0613 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2096    3.4319   -0.2286 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.7120   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.1752   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0853    1.8870 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8673    0.4491    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -0.7063    0.2284 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4760    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.2886   -0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.5750   -0.1431 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7629    2.3081   -0.2601 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7108    0.0543    0.7709 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.3193    0.1512 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.1350   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.2606   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.1410   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    0.1659    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.1102    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.2915   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.3848   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.9847    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    2.2843   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.5966   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.9162   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.9490   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   7  -1  10   1  11   1  12   1  13   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10178

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 0.91
11 0.91
12 1.04
13 0.91
14 0.1
15 0.13
16 0.13
17 0.13
18 -0.15
19 -0.15
2 -0.52
20 0.37
21 0.15
22 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 14 15 16 17 18 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>
000027C200000001

>  <PUBCHEM_MMFF94_ENERGY>
107.6277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.238

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410577301035054303
11578080 2 12820172900292762858
13140716 1 18266181828031339851
13172582 1 18409161142811472840
13380536 305 18338810003799837277
13583140 156 17313651772263803891
14178342 30 18340765919422493161
14787075 74 17630875196176760681
14790565 3 18337967739392086996
15375462 189 17822275908291803312
16945 1 18410015425023845615
18186145 218 18130518444040940975
193761 8 17762058039807627053
20028762 73 18056481875377302807
20233049 118 18259711089995118980
20511035 2 17770209767713915880
20600515 1 18413106195312671364
20645477 70 18334292106996328591
20905425 154 17909273481317491974
21501502 16 17977944914454022317
2334 1 17977951507613884975
23402539 116 18271514356262416262
23419403 2 15303848716331837177
23493267 7 17532398441814491978
23558518 356 17181379629614919604
2748010 2 18050001095722003565
3060560 45 18411138034980621007
350125 39 17762626092129669248
352729 6 18195532725574035455
394222 165 17531827842999323500
53812653 166 18343299249609496779
589210 1 17762338415177855332
5939293 188 18411136973886893325
6333272 397 18339363084234994803
7364860 26 18056195761228750375

>  <PUBCHEM_SHAPE_MULTIPOLES>
339.73
5.42
3.18
0.94
3.93
0.65
0.09
-0.93
0.72
-0.33
-0.34
-0.91
0.04
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
726.717

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
