6305
  -OEChem-06042102333D

 27 28  0     1  0  0  0  0  0999 V2000
    1.4762   -0.8154    1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.9472    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    2.0044    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    0.3655   -0.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.1323   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.9845   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.1349   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.4881    0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9823    0.7078    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    2.2702    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.2045   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    0.0055    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.8852    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -1.9193   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.3216   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.2941   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.9497   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.1902    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    3.2449    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    2.6639    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -1.6864   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    0.4699    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.9522   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.1348    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    1.2657   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -1.8953    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.7057    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
18
9
4
15
19
14
17
6
16
12
13
10
7
3
11
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.3
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
19 0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
27 0.5
3 0.03
4 -0.99
5 -0.18
6 0.18
8 0.33
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 13 anion
5 3 5 7 9 10 rings
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000018A100000001

> <PUBCHEM_MMFF94_ENERGY>
20.3006

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.819

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18044063921631987172
12382932 28 18342172297346008739
12553582 1 18339637957620267583
13221675 6 18410296938460187006
13538477 17 18409445856177914860
15001771 113 18337390560110812629
15076042 46 18270116786388370305
15375462 189 18335425724268409835
16752209 62 18340195302926022533
16945 1 18341606031762393341
17804303 29 18056201271877253182
19422 9 18335426712311406226
20442098 301 18341891883389899966
20510252 161 17988370260576517201
20645477 70 17690549106974296535
20871998 184 18202566163648381989
22112679 90 18128831913457911133
22445834 79 18408325471008859442
23236772 104 18333455352113071832
232386 152 18269843171275638837
23388829 49 18338797917777723101
23463225 33 18410860962229259495
23552423 10 17905326578571904349
23559900 14 18272931614193070404
23598294 1 18270408191435270001
2748010 2 17186174063400709389
3312278 4 18335986462239826991
34934 24 18410289241900190429
427121 178 16123918433733439433
7364860 26 17840586221194573353

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.19
2.17
0.99
1.38
0.26
0.17
-1.69
0.1
-0.46
0.05
0.29
-0.14
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.038

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
