155590179
  -OEChem-04242409543D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.5630    2.5068   -0.7241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.7297    0.4867 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.7739   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.3842    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.9485    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    1.4118   -0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.1487   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.1693    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.1731   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -2.1114   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1609   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.3568    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.4970    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    1.0460    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.5065   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.9704   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -2.8372   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    1.5333    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 14  3  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155590179

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.04
11 0.49
12 0.8
13 -0.2
14 -0.18
17 0.15
18 0.18
2 -0.18
3 0.05
4 -0.57
5 -0.57
6 -0.62
7 -0.15
8 0.48
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 6 acceptor
3 3 4 10 cation
3 5 6 12 cation
5 3 4 7 8 10 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09461E2300000001

> <PUBCHEM_MMFF94_ENERGY>
19.2766

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335423439440792633
10382601 240 18193570981675270531
10465860 228 18128830633467771979
10967382 1 18409441479785412950
10980938 120 18409169870285355515
11132069 177 18412252944050380480
11471102 22 18188506691547956633
12251169 10 18261682557741592171
12346645 44 18272089370446656105
12382932 28 18409162242365350680
12423570 1 17913472559158044263
12491281 212 18272091620956869099
12696612 119 18335151920356458239
13380535 76 18412822520906438870
15775835 57 18059860536868888993
161256 15 18051984623056564855
16945 1 18335692815383977742
17844478 74 17675925369873765533
18186145 218 18343585114037457284
193761 8 17761201129571108974
19591789 44 18194690254727474622
20510252 161 17910109445051151026
21040471 1 18337950220077321190
21501502 16 18047751791321357420
21524375 3 18342452668748427799
22959321 45 18409453569928589984
2334 1 17903351855530117516
23402539 116 18058435677252757607
23559900 14 18342178930036673380
2748010 2 18265047123162147366
305870 269 18341052917510894299
528886 8 18338225046386498866
53812653 166 18413103987477441528
568465 68 17313398828454141073
63268167 104 18411972547062812959
6992083 37 18263081179128485125
81228 2 17977093892438851482
90316 7 17899102110135129480

> <PUBCHEM_SHAPE_MULTIPOLES>
271.93
5.4
2.34
0.89
1.19
0.27
-0.12
-1.96
-2.01
-0.28
0.32
-0.56
-0.25
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.59

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
