23724142
  -OEChem-04182408553D

 72 76  0     0  0  0  0  0  0999 V2000
    2.1819   -0.3234    3.4915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -2.2141    1.5670 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    3.9239   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    5.1833    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -4.2134   -2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.3528    0.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.7528   -0.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    1.3169    1.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    0.0206    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -1.2252   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    1.4810    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.9711    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    1.1955    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.2595    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -0.1388   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.5696    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.2843    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.0762   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.0191    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.2985    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.7536    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    2.1696   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.5154    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    2.2012   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    3.6509   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    1.0722   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    5.2990   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -1.0376    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    5.5311   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -2.3881    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -3.0619    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.8565   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -3.5928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -2.5764   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -4.0482   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -3.0320   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -3.7679   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -4.9608   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    1.6653   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.3943    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.7557    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.0114   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.1798    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    2.0041    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -2.2087   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.3738    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846   -0.0937   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669   -0.3433    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.2888   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    1.9248   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.5643   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    0.3019    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    3.0203   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.6219    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    4.2606   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.9128   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    0.6761   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    1.4871   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.1065    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    5.8980   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    5.5860   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    4.8958   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    6.5805   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -3.9862    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3306    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -3.8142    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -2.0069   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -4.6094    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.8106   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -5.2328   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -5.8958   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -4.3574   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 65  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 59  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724142

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
119
56
175
116
24
171
149
82
111
81
169
72
38
114
48
29
124
113
61
141
166
138
174
126
60
93
6
167
41
2
88
128
177
71
123
146
173
165
162
134
42
106
26
90
80
27
161
23
67
49
181
133
62
14
86
150
176
95
40
19
139
160
55
110
131
3
137
156
96
17
135
130
4
159
12
132
136
18
98
13
163
121
158
44
50
84
172
115
144
97
66
170
58
108
148
9
109
32
99
65
28
78
122
59
142
77
179
37
168
83
87
76
53
125
180
140
74
117
107
31
7
105
129
155
178
54
89
52
151
68
154
118
36
33
112
127
91
46
45
100
147
75
16
157
5
152
79
69
164
120
143
10
8
145
47
35
153
30
51
22
43
102
94
85
73
64
34
39
25
104
57
20
11
21
103
101
92
63
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.57
11 0.37
12 0.37
16 0.1
17 -0.15
18 -0.15
19 0.23
2 -0.08
20 0.18
21 0.01
22 0.26
23 -0.15
24 0.18
25 0.28
26 0.37
27 0.28
28 0.46
29 0.28
3 -0.56
30 0.17
31 -0.11
32 0.05
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.28
4 -0.68
49 0.15
5 -0.36
52 0.15
59 0.4
6 -0.84
64 0.15
65 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 0.05
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 9 donor
3 7 8 21 cation
3 9 10 28 cation
5 2 10 28 30 31 rings
5 7 8 17 19 21 rings
6 16 17 18 19 20 23 rings
6 32 33 34 35 36 37 rings
6 6 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
016A006E00000001

> <PUBCHEM_MMFF94_ENERGY>
90.9578

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.082

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17981045533023275855
12156800 1 18193586508008711935
12422481 6 18269295511590979739
15274700 242 17896577648991548448
15484559 13 17395799451303069613
18738133 556 18192460591591828788
20764821 26 17701789225187005122
23559900 14 18341886454546418401
3298306 158 18201711825818244738
4112364 45 13192321315833694861
469060 322 18193584291758412690
5080951 261 17975656715584275488
5265222 85 18198628916179277148

> <PUBCHEM_SHAPE_MULTIPOLES>
745.23
8.82
7.73
2.36
2.54
3.3
0.87
-1.29
1.97
3.33
-5.94
0.47
-0.34
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1576.353

> <PUBCHEM_SHAPE_VOLUME>
422.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$