5100198
  -OEChem-05042411183D

 28 29  0     0  0  0  0  0  0999 V2000
    5.9501    0.1538    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.4562   -0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.7171    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    1.6269   -0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.0221    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    0.3005    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.5103    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.2647   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.9113    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.2503    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.5664   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.5739   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    0.6020    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.6405    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.0446    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.3609   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -0.0999    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -2.0073   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.8703    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.2057    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.7691   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.5406   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346    1.3243    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -0.8820    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.1577    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.4068   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.8911   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    2.3305   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5100198

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
6
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.38
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.63
4 -0.47
5 0.09
6 0.41
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
3 3 4 6 cation
6 5 8 9 12 13 14 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004DD2A600000002

> <PUBCHEM_MMFF94_ENERGY>
58.2854

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342176652780353029
11287383 113 17989488550201795986
12236239 1 17676487241980338314
128620 24 18040155110676397670
13214271 11 18131066030759181765
13533116 47 17603858976181110634
14386348 63 17775569740696382086
14573314 32 17417818313867295385
15048467 5 17632581534853729561
17804303 29 18202002157612995097
18186145 218 12107781900337187071
18222031 100 18339631339217855447
192875 21 17167869668683584076
200 152 16805318890177698118
20279233 1 17632864126411401023
21033648 29 16702010951307414835
21267235 1 18339367461059980963
22854114 59 17060338530513356819
2297311 6 18131078133681732936
23402539 116 18334009493289009654
23557571 272 18343304734615315900
23559900 14 17846500300876843538
26918003 58 16917350341829766610
34934 24 18261669256449402857
3545911 37 17489871539744265307
449060 50 17275100660725537323
474 4 17242183559503307668
5104073 3 17988931015606653635
542803 24 17894915126584631726
7495541 125 18131347536270064496
77779 3 17489590060462044283

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
11.32
1.42
1.04
4.29
0.48
0.05
-1.32
0.78
-1.47
-0.38
0.78
0.06
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.055

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$