60159911
  -OEChem-04262407123D

 41 43  0     0  0  0  0  0  0999 V2000
   -9.3884   -0.6929    0.9221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    2.1836   -0.5593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.7518   -1.5766 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -0.9328    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -2.8300    0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    0.6510   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -2.8003   -0.9910 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8528   -1.7958    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085   -0.7829    0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -1.9906   -0.1205 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1155    2.4742   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    1.7892    1.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.0928    1.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.1518   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.2647   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.0262   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.8274    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.0869   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.6497   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -0.0878    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -1.7383    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.4032    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.3800    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292   -0.6413    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    1.1520   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9246    0.0451    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    1.8383   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124    1.2848   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.7012   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    2.6455    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -2.7938    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.6487   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.6162   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.5283    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -2.3524   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -1.6790    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -1.6086    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    1.6438   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781    2.8036   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    2.6248   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    2.9529    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 40  1  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 30  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 30 41  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
60159911

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
69
81
80
25
60
13
23
123
58
57
54
83
34
75
104
96
51
46
53
124
127
128
94
105
100
45
99
74
126
82
29
15
52
125
41
106
87
114
61
9
18
33
4
78
37
70
107
116
113
93
71
115
44
117
121
122
36
67
95
31
50
3
79
72
110
48
17
49
7
84
35
109
63
11
102
91
1
90
77
40
12
32
22
85
101
43
27
108
47
14
62
103
39
76
119
10
89
120
92
28
19
26
118
5
64
6
16
42
88
66
112
30
73
56
111
86
24
97
21
65
38
55
68
98
20
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.91
11 0.3
12 -0.57
13 -0.71
14 0.09
15 0.13
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.12
21 0.63
22 0.34
23 0.57
24 -0.15
25 -0.15
26 0.18
27 -0.15
28 0.18
29 0.24
3 -0.16
30 0.37
31 0.15
32 0.15
33 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.27
41 0.15
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 donor
3 11 12 29 cation
3 12 13 30 cation
5 11 12 13 29 30 rings
6 14 15 16 17 18 19 rings
6 20 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0395F7A700000002

> <PUBCHEM_MMFF94_ENERGY>
79.1611

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040997370811104777
10006869 2 18272646853830200260
10411042 1 17683239163015999194
11135609 127 18201711860694395446
11409948 41 15768955489274684148
11607047 191 18057873823570888880
125118 31 18409167684258031577
14933364 13 18186807942273482375
15289351 153 18341890758483268416
1577012 14 18272647974268051983
15840311 113 18409449167771643886
17686467 74 18334579092906866027
20157964 124 18343586235583402454
2026 5 8790895077416493209
20281389 69 18334297556919554095
20812841 46 18409163308741132410
21033648 29 18040999570103560874
21130935 74 18260550000667752115
21792934 111 18260541195720583028
24771293 8 18263075681892353428
34797466 226 17632867416424649044
4073 2 17386019381558132187
4093350 32 18272652333823348614
444735 82 18407762551384616068
5265222 85 18342457059165509431
59682541 35 18261399979496337331

> <PUBCHEM_SHAPE_MULTIPOLES>
570.72
30.56
3.01
1.16
44.48
0.52
-0.06
18.42
-3.07
-5.6
-0.72
-1.67
0.45
3.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.938

> <PUBCHEM_SHAPE_VOLUME>
323.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$