18193158
  -OEChem-04162418283D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.5389   -2.3834   -0.1548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    1.8795    1.3837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.0755   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    0.4399   -0.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.8500   -0.8368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3886    2.3353   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -0.0750   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.6271    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.2777    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -1.3677   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -0.6575    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    0.5914   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.2869   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -1.9306    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.1453   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -1.1777    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    1.0938    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -1.5522    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    0.7194    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.6037    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.7494   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    2.9243   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    2.6840   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    3.7080    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    2.2605    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.0643    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.6651   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.4060    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -3.2768   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -2.6407    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.1289   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -2.5790    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.4579    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.8950    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18193158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
27
16
22
30
4
24
15
20
32
26
29
5
25
11
13
2
14
12
28
6
3
9
17
18
10
19
8
7
23
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.54
13 -0.15
14 -0.15
15 0.09
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.73
5 0.44
7 -0.14
8 0.23
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
6 15 16 17 18 19 20 rings
6 2 5 6 7 8 9 rings
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01159B0600000001

> <PUBCHEM_MMFF94_ENERGY>
51.1655

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18056196023384928441
11370993 144 18412544284609233185
11370993 70 18271805761056166523
11405975 8 18411990156803435721
11543360 7 10737289064980531929
11552529 35 17915174843929139607
11640471 11 15985098634799944604
11796584 16 17171220830001727906
12251169 10 18412265077216765367
12506688 2 18337669720432466686
12553582 1 18341610391528589726
12633257 1 18342176682581730835
12670546 177 11025803093377896241
12714826 92 17604144813995326125
12892183 10 18270967954886727049
13402501 40 18335987471779421730
13533116 47 18341612676709828907
13583140 156 17702939387300370441
13675066 3 18409730660160292889
14178342 30 17977665647169921727
14341114 176 18342745121524299864
14420673 8 18191030006077727611
14790565 3 17906172111820688264
14866123 147 17044587738656588467
15422964 175 18268150855630084998
15475509 84 17774162280246248056
15527383 91 18343582915373014656
15885798 251 18334581196116962525
16752209 62 15791997983672857757
17804303 29 18334304141067502247
1813 80 16950285134919289581
18785283 64 18264767830472337368
19141452 34 18407761430772392663
20281475 54 18187087273280595775
20739085 24 18412259571639079768
21041028 32 18130224848587952224
21065198 57 18411702101741667993
21065199 12 18411982502897459489
21756936 100 17268903989913760016
21859007 373 17896301555525177925
23559900 14 18409454699737227445
3286 77 18409172116758862789
341906 21 14189569745567497153
3472631 163 13973670741717310627
5104073 3 18340219574129149755
5924683 9 18059287769011034863
7097593 13 18340767164609593749
960060 61 12540973053705304659
9709674 26 18336551637213654811

> <PUBCHEM_SHAPE_MULTIPOLES>
406.46
9.65
2.74
1.29
5.57
0.01
0.19
-2.46
-3.99
-2.11
-0.19
-0.01
0.35
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.374

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$