2193671
  -OEChem-05042412493D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.6852   -1.6995   -0.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.0253   -0.4424 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.9358   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    3.4320    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.5050   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.7030    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.2725    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.1562   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.8998   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    0.3911   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.6980    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.2518    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.8602    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -2.6782    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.7219   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.2220    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.0727   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -0.5727    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.7201   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -3.3376    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -2.3314   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -1.9769   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    2.7360    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3426    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.7165    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2212   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    0.3290    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -0.1783   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.0710    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -3.8890    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -3.3486    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2193671

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.5
11 -0.18
12 0.62
13 0.03
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.38
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0021790700000001

> <PUBCHEM_MMFF94_ENERGY>
56.6681

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260558860667565123
12107183 9 18054239739471239441
12236239 1 17418100961797469165
12363563 72 18266180526181897914
12553582 1 18125171441301020462
13140716 1 18053096508748968680
13533116 47 18341336686585651675
13544653 18 18334863766341722406
13862211 1 18412547596445645798
13955234 65 18197777906806201345
14178342 30 17629489583829523731
14576447 43 18412263947545641830
14787075 74 18338247037183452972
14848160 33 18410853226882714367
15375462 189 18202565085537828197
15635459 17 18333732450660539259
16945 1 18412826914763549036
200 152 18202002157518224725
20028762 73 17916868048702035511
20281475 54 18337112272073799057
20645477 70 18335979882413564305
21033650 10 15720233868770894333
21267235 1 18272380792541302614
21452121 199 18264200319136352360
221490 88 18408323263459115735
2255824 54 18270967971850617108
23184049 29 17978232660658017374
23526113 38 18040719147145626120
23557571 272 17385715911958582885
23559900 14 17967810518191274727
23598288 3 18055913191019224005
33824 294 18339924929933233226
5104073 3 18271241608295235219
58807428 26 17983273101212167560
59682541 52 18266433526532525047
76465 3 18336825286564747267
7970288 3 18197218044497325279
81228 2 17405996158655668016
9709674 26 18259706705266045691
9999458 23 18266459982856204844

> <PUBCHEM_SHAPE_MULTIPOLES>
395.61
9.72
3.12
1.02
6.14
0.45
0.04
5.89
-0.62
-3.56
0.8
0.58
0.13
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.256

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$