1473716
  -OEChem-04232405123D

 34 36  0     0  0  0  0  0  0999 V2000
    6.3435    0.4778   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -2.4619    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -3.2200   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.0035    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.0413    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.3858    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.2487    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.8626    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    1.3815    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.7995   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.3030    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    1.1903   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.3039   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    3.2943   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -2.2567    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3301    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    0.3302   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673   -1.0070   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.3844    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.3844   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.4114   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    2.4280    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    1.7195   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    3.6382    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    3.7833   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    3.6377   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.3088    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.3090   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.2968   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445   -1.6334    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -1.6422   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.4047    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.4047   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1473716

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.17
11 0.05
12 -0.14
13 0.37
14 0.14
15 0.81
16 -0.15
17 -0.15
18 0.06
19 -0.15
2 -0.65
20 -0.15
21 0.18
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.5
4 0.33
5 -0.58
6 -0.03
7 -0.05
8 -0.09
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 15 anion
5 4 6 7 8 9 rings
6 11 16 17 19 20 21 rings
6 4 5 6 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00167CB400000001

> <PUBCHEM_MMFF94_ENERGY>
51.5599

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834114525855769191
10498660 4 18410573942360650981
11578080 2 17097760267452812159
11963148 33 18262794198495455027
12107183 9 17539959586153311192
12236239 1 17749105600023276928
12390115 104 18200324225001013193
12403259 415 18059848476432222240
12788726 201 17536332658076227674
12839892 36 18263910086294577035
12916748 109 18410860970930074080
13140716 1 18121782995951801499
13862211 1 18338514261448535079
14178342 30 18265050241503829745
14787075 74 17916295203275319161
14790565 3 18338811099523627321
15042514 8 18265054819881139971
15196674 1 18338798909799201638
15536298 74 18269838622868647598
16752209 62 18409164424140132801
16945 1 18410575119439600647
17349148 13 18113617897949541399
17980427 23 17676215654044996917
18186145 218 17846219929727911688
19591789 44 18339924796821434758
200 152 16081081593384628269
20028762 73 17913774083770632527
20510252 161 18344148081255592257
20645477 70 14851868245813190616
20691752 17 17314522430358508822
21033648 29 17417797427362675616
21267235 1 18336272322272625851
21279426 13 18127415549524331790
21501502 16 18193276295853845563
21524375 3 18187085039923988296
2297311 6 18343309175226572957
2334 1 17690279734993236339
23366157 5 17826236189897752475
23402539 116 18341607148395673564
23557571 272 18273219698955806868
23558518 356 18044379327551013873
23559900 14 17837203783951310934
2748010 2 18266183829465124039
283562 15 18412826867993422433
2916195 48 18131061654462268568
34797466 226 17987812929310939108
34934 24 18339636734266595317
350125 39 18266180526186958282
43471831 8 18336262345275094139
469060 322 18339099132978437057
474229 33 18410012160849012331
5104073 3 18265620883817083811
5265222 85 18269283516749147742
5486654 2 18411136961550143415
58051976 378 18411138013426656669
59755656 215 18411981343103542663
633830 44 17989200421719896141
69090 78 17561080340796513982
7364860 26 17982448196328075063
9981440 41 18261679185992032531

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
10.76
2.54
0.89
6.52
0.49
0
-2.26
0.01
-2.78
0
0.95
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.629

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$