31970330
  -OEChem-04242409293D

 40 42  0     0  0  0  0  0  0999 V2000
    6.1786    1.7318    0.5141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    3.4788    0.5106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    0.5777    0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -3.0894   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.0276    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -1.3919    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.3061    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -2.0085   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    2.2489    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.8683    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9345    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -3.3393   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.9695    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -3.2654   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.9347   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -3.9677   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -1.0411   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    3.3033   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.5624    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.3378   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    3.9860   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    4.1481   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -0.7052    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    1.1950   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.6736    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    2.1359    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    2.8478    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.4447    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.4670    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.4500    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -3.9569   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -3.7562   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -5.0043   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    3.0714   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -2.6331    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.7874   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    4.3401   -2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.6269   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -1.1253    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    2.2668   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31970330

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
40
100
134
38
54
102
44
104
77
92
91
67
5
121
119
133
6
128
124
13
93
52
116
80
132
4
24
21
12
71
30
131
11
19
22
36
118
43
60
111
8
25
33
49
81
135
14
84
78
15
42
55
56
130
96
70
41
58
72
122
62
57
95
110
94
101
26
86
123
137
50
48
29
27
65
82
127
34
66
47
120
46
7
99
31
23
3
37
32
83
63
75
28
53
115
74
106
64
76
113
68
136
89
114
126
90
97
108
87
2
79
103
73
18
59
98
69
39
10
109
51
61
9
17
16
112
105
125
129
45
107
35
85
117
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.57
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 0.54
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.11
23 -0.15
24 -0.15
25 0.18
28 0.37
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.55
6 -0.55
7 0.12
8 0.12
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 13 18 21 22 rings
6 17 19 20 23 24 25 rings
6 7 8 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01E7D41A00000001

> <PUBCHEM_MMFF94_ENERGY>
72.7959

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18267860774024255080
10670039 82 18338249258040468964
1100329 8 18195816386942236067
11014199 57 18122911099023989778
11045515 52 18191860335135774727
11370993 70 17903913357958708452
11595378 159 18187631510473095488
12100795 323 18192150391362242844
12107183 9 18194960739321121610
13402501 40 18339081471408322497
13561361 72 18268695290449531168
1361 2 18048868607721386437
13773456 30 17831001451976160708
138480 1 16249406562761936756
14117953 113 18337678516541800925
14466204 15 17328581726819436730
15419008 145 18193535970379240984
15961568 22 18194686089031054580
17974551 9 15942618749826580171
19930381 70 17258775348336768563
20621476 13 17039787266662816204
21315764 268 18193277386395958114
22113638 7 18337398226880981581
23559900 14 17620462945547766699
238 59 17327157863740758205
25019877 29 17632305575158775191
3117164 225 17975394842954484834
469060 322 18336835311002241576
474144 1 17825408511192736340
6608658 132 18119539975341348596
9981440 41 17759791560033523561

> <PUBCHEM_SHAPE_MULTIPOLES>
498.51
9.64
6.44
1.07
14.51
2.73
-0.11
-0.75
2.32
-6.03
-2.41
-0.7
0.98
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.146

> <PUBCHEM_SHAPE_VOLUME>
279.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$