43190300
  -OEChem-04262405303D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.0897   -2.3513   -0.2239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.1833    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.5941   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    2.1856    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.1002    0.6367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7407   -0.8311    0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8998   -0.0318    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.2249   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.6095    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -1.1025   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -2.0161    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.1517    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.4196   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    0.0454   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -0.9822   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.2924   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.1588    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.0391    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.4877   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -1.2946   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -2.0117   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.1716   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -2.9226    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -1.8282    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -2.2390    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.1302    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    2.4027   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.2164   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    0.9732   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.1822   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    0.4137   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43190300

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
12 -0.15
13 -0.15
15 0.18
16 -0.15
19 0.36
2 -0.57
22 0.37
26 0.15
27 0.15
3 -0.9
31 0.15
4 -0.55
5 0.47
6 0.27
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 4 5 7 8 9 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0293081C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9299

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18271254837148025236
11543360 7 16950003646878412951
11578080 2 17461407327375486252
12032990 46 18341895216405717411
12553582 1 18411135857411615763
12707595 3 18273211993399018158
12892183 10 10663519475550847294
13140716 1 18341040857374583313
13296908 3 18272364278392049250
13760787 19 18187650150140724351
14790565 3 17907305351504944937
14911166 2 18338789001858276261
15219456 202 18341323496081819417
15375462 189 18334583399371700450
15415430 112 18410580560783506182
15536298 74 18271803579001627569
16945 1 18268986484435565433
17804303 29 18341895186620475725
1813 80 14189309132075261024
18915474 69 18336551534218725382
200 152 18114185194631704546
20281475 54 18410293575395435683
20645477 70 18198895002167353911
20671657 53 18272376368946546512
20871999 31 18408608054303618335
21501502 16 18411417341046469001
221490 88 18338800138159828923
22182313 1 18267005314895897677
2334 1 18338789139128268625
23382010 3 17531253889149298562
23557571 272 17914608363949918490
23559900 14 18197490732719059706
2748010 2 18339065090719170105
3082319 5 17894917282737446134
57096353 35 18113625590178323318
5902787 121 18411971447298140194
67856867 119 18187080638421312346
7364860 26 18128531755094102584
81228 2 17628075590285355712
84936 31 16988266686364888736
8809292 202 18408603660757861227
9709674 26 18193551392683068795

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
7.36
2.41
1.04
0.83
0.15
-0.17
-3.9
-2.52
-0.75
0.42
1.13
-0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.767

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$