47472
  -OEChem-09042101143D

 42 44  0     1  0  0  0  0  0999 V2000
    0.6117    1.7973   -2.4142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    2.1667    1.3899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -0.6812   -0.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    0.4845   -1.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.2472   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -2.8191   -0.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.6958    0.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4021   -0.5822   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.1068   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.4933    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.2882    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.0384   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.7907    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.8553   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -2.0352   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.3573    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.1562    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.8464   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.1685    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.5799   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.7412    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.9130    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    3.7932   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.9544    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.4805    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.4368    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.7950   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.4319    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.8532    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.3958   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -1.3321    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -2.5460    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.2786    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -3.3062   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.7627   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.2288    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -1.9795    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -2.4334   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.5626    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    4.2188   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    4.5048    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    5.4250    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47472

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
42
41
11
43
19
29
30
24
34
40
6
13
36
3
20
18
31
8
22
4
37
21
28
38
17
9
14
27
32
12
33
10
35
16
15
2
39
26
5
7
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.14
11 -0.14
12 0.1
13 -0.3
14 0.04
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 0.18
23 -0.15
24 -0.15
25 -0.15
3 -0.18
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.33
40 0.15
41 0.15
42 0.15
5 0.05
6 -0.57
7 0.23
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 5 6 14 cation
4 4 7 8 10 hydrophobe
5 5 6 13 14 17 rings
6 11 15 16 18 19 22 rings
6 12 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000B97000000001

> <PUBCHEM_MMFF94_ENERGY>
60.3009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409735041475659033
11014199 57 18410294701231144788
11265709 11 18336265733993533159
11552529 35 18265893558310826184
12156800 1 16699249016368460761
12160290 23 17978757187396249895
12516196 113 18337950202977138339
12788726 201 18263946438976755214
140371 6 18337118950817204687
14713325 29 18269274565103807618
14955137 171 18266181819152014699
17980427 23 17917720136612750411
1813 80 18341341079699385791
18336668 15 18186525406223636797
20101258 96 18412546513343695609
20238998 120 18412821417432081649
20775530 9 18335972159940761136
21120745 212 18410582764265571068
21202864 24 18196943171126856721
21304253 13 18341333370654452379
21304303 172 18343304760722431011
21421861 104 18195262228591788241
21927370 108 17894923914420080866
23419403 2 17900229165234713733
23557571 272 18409729556422698430
23559900 14 17388249307124555375
23845131 108 17618225005714871601
283562 15 18334573512420879618
469060 322 17530684273464565164
5104073 3 18269545062735162098
5385378 56 17761218017967975587
6004065 56 18194675097851768655
6442390 28 17691976955402200113
7399639 24 18129364021599625554
7471813 234 18339643472569142559
7808743 9 18266177219858608720

> <PUBCHEM_SHAPE_MULTIPOLES>
513.98
11.74
5.46
1.42
16.76
5.32
-0.39
-11.71
2.07
-6.9
0.01
-0.22
0.7
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.917

> <PUBCHEM_SHAPE_VOLUME>
299.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$