60360279
  -OEChem-04162417133D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.8403    2.3606    0.0196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.2094   -1.7516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.5067   -0.9322 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.5034   -2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.0284   -0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.7064    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.2332    0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -0.4059    1.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5781   -1.8786    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.3583   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.5406    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.1626   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.8980    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.0908   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    2.8318    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    2.4273   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -0.4015    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.2144    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.9983   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.2958    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.1295   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.1645   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    0.0482   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.1364    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -2.0143    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.5039    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -3.4260   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -2.1977   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -0.0185   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.2397    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    0.7858   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    3.8742    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    3.1527   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.2473    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    2.0744   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -2.0157   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60360279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
27
46
42
34
28
11
37
43
10
45
36
5
38
30
29
39
41
44
26
35
12
40
14
9
17
18
21
20
3
4
24
13
25
16
19
15
2
22
23
6
8
7
32
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.11
11 -0.14
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 0.09
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.18
29 0.37
3 1.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 11 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0399065700000001

> <PUBCHEM_MMFF94_ENERGY>
47.1666

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040997366817018989
10670039 82 16588585284272253727
10871710 139 15740519227049540556
10928967 22 15554443029088195911
11640471 11 14707213265762133528
11796584 16 13684088984830300212
12670546 177 18271528679683098623
12730499 353 18338806735245231706
12788726 201 17202782401444997545
13009979 54 16700636497443461434
13224815 77 18113059346026839593
13965767 371 14056721283396552862
14528608 73 18336537318061358061
14790565 3 18118674423937306557
15210252 30 17167869655445605524
15475509 84 11603356756197894694
15961568 22 17676767694523413572
1813 80 14836403653285946795
18222031 100 14476957926531159817
20645477 70 18272093802826629174
21304303 282 16837097195141833864
221357 26 18411418384470483309
22182313 1 18042703864544883131
22289505 5 18409445903686565724
22393880 68 18333730234415683963
23557571 272 17605287369964807747
23559900 14 18335133198214414889
23596394 208 18411985766697895438
23598288 3 16700084581097234475
238 59 18341338880865403960
3004659 81 17989199318250729455
3060560 45 18410571773681630846
312423 11 17988934344517004865
312425 54 9943525280450633005
341906 21 16443066140170095379
3472631 163 16805603736772633213
34797466 226 18410570726168007813
4028521 119 18113897186909425585
4280585 95 17695920925566398470
46194498 28 18342176643947825959
474 4 17458344169299712493
495365 180 18260537935687288434
5281201 14 18411985745312801189
59682541 52 18272076181272036109
59755656 215 18412542141758233836
6327066 14 17975410527880052964
67856867 119 18114444721824165547
7471813 234 18201438013627010512
7970288 3 15123799478363293733
960060 61 17917422147164799461
9709674 26 18334861644754530825
9981440 41 17677044775689889169

> <PUBCHEM_SHAPE_MULTIPOLES>
458.33
11.5
2.74
1.6
12.79
0.75
0.02
0.86
6.4
-3.28
0.11
0.11
-0.51
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.957

> <PUBCHEM_SHAPE_VOLUME>
259.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$