54594426
  -OEChem-04242422113D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.0967    2.5237   -0.4942 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.8788   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -2.2440    0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.7414    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.5088   -0.7257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3029   -2.0038   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.1569   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.3363    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.2019    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.9986   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.0006   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0912    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1040   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    0.0679    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    1.7785    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    0.5344    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.4207   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -2.6356   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -2.2935    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.1885    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.3935   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -3.1693    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.7981   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -1.8833    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1581    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    1.5024    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.9407    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    2.7210    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    1.4666   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -0.2545   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.2489    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54594426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
15
17
20
27
4
5
22
14
7
3
12
13
19
24
2
16
11
23
26
8
25
6
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.57
12 -0.15
13 0.18
14 -0.15
15 0.3
16 0.3
2 -0.57
22 0.4
23 0.15
24 0.15
25 0.15
3 -0.87
4 -0.66
5 0.14
6 0.37
7 -0.14
8 0.06
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03410B7A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.3504

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412546491916351133
11127187 94 10807941457440943609
11132069 177 18260553320518494941
11543360 7 16917055655934365973
12077114 3 18408038528612776857
12119455 92 17775566438035226326
122479 349 18411697694662136556
12251169 10 18040999582734943462
12390115 104 18339379477909158581
12403259 415 18339653256193289413
12500047 106 18411416237313577430
12596602 18 16588312738358958232
12824470 246 15070043388830058003
13004483 165 17338136951201056878
13140716 1 17827934136883650507
13214271 11 18409166610769123085
14420673 8 17897155820193912146
15042514 8 18117568546524445843
15219456 202 18340775857459974599
16945 1 18187373180864424927
18186145 218 17988372506791223406
19049666 15 18341058410758196054
200 152 15410899556819775664
20510252 161 18411987974696188217
20645464 45 18341897428108276534
20645477 56 18342745143004345747
20645477 70 17418104169974639742
212916 134 18336249185257617320
23402539 116 18411692205730680421
23500284 214 18411420592125669993
23559900 14 18338804412374916806
25 1 18201718414329211944
27216 239 18337105778072756737
2748010 2 18117013091425625199
495365 180 18057873667464527006
5104073 3 18116441332562559881
58807428 26 17822294518406176371
633830 44 18270678654147248573
69090 78 18201718500250046879
7364860 26 18049722914948961055
77492 1 14764355898627839863
84936 182 17979911606128998841
90316 7 17022615360512110197

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
8.61
2.19
0.98
5.89
0.11
0.08
5.14
0.95
-1.48
0.16
0.22
0.07
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.335

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$