994
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
    2.4326    1.4565    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.7540   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -1.7778   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.7554    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.8231    0.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6014   -0.3053    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.0458    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.2533    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.5169   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.4608   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.8381   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.5190   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.0731    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.7354    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -1.1346    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7898    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.3136    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -1.4592   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -2.6726   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    2.5173   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.5717   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    0.8422   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.3361    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
994

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.99
4 0.14
5 0.33
6 -0.14
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000003E200000004

>  <PUBCHEM_MMFF94_ENERGY>
25.4345

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18343303703411402854
15775835 57 18259989236351108421
16945 1 18264211481429319699
18186145 218 17968654909373526631
19973954 147 18411420570550353339
20201158 50 18201714046352720687
20361792 2 14333411129383326520
20653085 51 18042131964106281157
20711985 344 15696613047391223762
21922407 69 11748371443389559800
22802520 49 18271257031602123527
230 275 17821445750931733328
23552423 10 18338229341649518835
305870 269 17386271117494963162
369184 2 14273734092398809921
5084963 1 18040434356448861675
7364860 26 18342731876130073378

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.19
1.64
1.1
0.67
0.01
-0.06
-0.69
-0.95
-0.15
-0.05
-0.41
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.365

>  <PUBCHEM_SHAPE_VOLUME>
131

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
