37175
  -OEChem-04232417453D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.4105   -0.3032   -2.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.8460    0.5899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.0669    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.1647    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -1.3973   -0.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -0.1873   -0.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1322   -1.3023    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3508   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.4124   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.4424    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.4821    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.6987   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.1482   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -0.5656   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -0.5955    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.6571    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.6396    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.4237    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    4.4063   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.1672   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.3111    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -2.2889    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.3839    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.0392    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.2909   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    2.1387   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    2.1130   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -0.6138   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -0.6625    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -0.2451    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.5536    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    5.3113    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    4.3277   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37175

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
48
64
57
39
35
54
55
18
29
26
51
30
20
58
15
17
9
19
8
52
59
42
3
31
16
50
49
22
37
7
34
56
62
2
40
23
65
4
38
21
61
36
12
47
45
10
44
27
41
11
63
32
25
46
60
6
33
28
43
5
24
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.3
12 0.04
13 0.42
14 -0.15
15 -0.15
16 0.18
17 0.08
18 -0.29
19 -0.3
2 -0.18
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
4 0.05
5 -0.57
6 0.42
7 0.26
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000913700000001

> <PUBCHEM_MMFF94_ENERGY>
37.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17988360489805097605
12119455 92 11239994542685109011
121448 382 10809642436009575161
12236239 1 17632577158540848875
12553582 1 18340193125182801198
12707595 3 18261386767180064874
12788726 201 18045495309745692232
13911987 19 18333450967526657806
17357779 13 18340471288713164524
17980427 23 17846511292357946825
1813 80 18200888304693791996
18785283 64 18044939223134321721
200 152 18040715831747839026
21033648 29 17560505210837944707
21041028 32 18411139130160857949
21061003 4 18334295374801874091
21304303 282 17034679021993741316
23175994 123 18335424556169141433
23419403 2 18041544944892668949
23557571 272 18264776463124058822
23558518 356 17256507639890183951
23559900 14 18337106882391126499
23566358 27 18122625226196005615
23598291 2 17987790938339132167
266924 1 17484791963896702991
314173 85 18412267199009802426
3286 77 18260551168982602527
59554788 281 15338852983900538407
621550 34 18130499752754985402
621550 5 17822015306777081813
6992083 37 17775280577728042903
7364860 26 18266179624243969193
81228 2 18120373155683472528
9981440 41 13627803000034164142

> <PUBCHEM_SHAPE_MULTIPOLES>
378.92
8.7
3.15
1.56
1.34
6.45
0.95
-6.18
-1.66
-3.1
0.08
1.01
-0.37
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.656

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$