195596
  -OEChem-05221301003D

 44 46  0     1  0  0  0  0  0999 V2000
    5.6373    1.1322    1.0109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.0518   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    0.8873    0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.3834   -0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.8206    1.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9843   -1.4983   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8241   -1.6869    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.6594    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -0.0108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.3090    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.0023   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.2855   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -0.9983   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    2.4952   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    3.1746    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.4750   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.3469   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.8911   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8494    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.3888    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    0.5185    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.9218    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -2.0946   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -2.7411    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -1.3895    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.9842    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.2235    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    0.0613   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    0.2525    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.6720    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.3252    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -3.0827   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.8435   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    2.5787    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    3.5659   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    2.0664   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.0799   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    3.2245    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    4.2077    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    2.8690   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.4143   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.5746   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.5394    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.4577    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195596

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.3
11 0.3
12 0.27
13 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
3 -0.81
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
3 12 14 15 hydrophobe
6 16 17 18 19 20 21 rings
6 3 5 6 7 8 9 rings
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002FC0C00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4257

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.147

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18189626101859448122
10646746 165 18409169874928417534
11045515 52 18121486119386196799
11221954 11 18126575513328342764
11552529 35 17097220660841894898
11961588 58 18191562217387684613
12077114 3 18408604738599265732
12403814 3 18272656787577788251
12596602 18 17314219137639018688
12633257 1 17822294574130455236
12892183 10 18187365441586584874
13224815 77 17132122342198507442
13296909 8 18333733524138593095
13583140 156 18413385454096683562
13994607 96 18412258450072250324
14142880 1 17822283549123161837
14178342 30 17386013861976498106
14251764 38 18411134719282400456
14614273 12 17988933283618118455
17492 54 17986646269599812365
18769570 83 18259983804172001087
18981168 100 17344655684615114868
192875 21 17967814993805679861
21524375 3 17827930524958156781
2306618 200 18202568388531151059
23402539 116 18270395113655596431
23419403 2 16555624331175064967
23557571 272 18266765578348046495
23559900 14 18269271262811832498
351380 180 18409726266002580144
469060 322 17773300434590756711
484985 159 11170181004614284972
5895379 119 16399973728188826721
633830 44 15841289081488003150
81228 2 17972352610006479673
9981440 41 18336256856238149587

> <PUBCHEM_SHAPE_MULTIPOLES>
418.21
8.02
2.79
1.61
11
1.89
-0.1
2.13
1.75
-2.46
-0.25
-0.73
-0.32
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.233

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$