65863
  -OEChem-09272321023D

 42 45  0     1  0  0  0  0  0999 V2000
   -2.9484    1.3690   -2.5739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0440    0.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    5.6894    0.4883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.0745   -1.3310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.7213   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -2.4448    0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -4.4289    0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.2796   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7681   -0.9967    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.2263   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.1528   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.6395   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.0177   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.0310   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.7726    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.6701   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.7777   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -3.3296    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1358    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.1977    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    3.4166   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    3.1580    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -0.2133    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    3.9800    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -4.5566    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.6532    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    0.9538    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.6253   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -0.8253    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.6421    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.4499   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.9407   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.1527    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -2.4533   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -3.0338    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -2.6591   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    1.7629    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    4.0592   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    3.5834    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.5599    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -5.5252    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.3299    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 25  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65863

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 -0.14
11 0.46
12 -0.18
14 0.18
15 -0.15
16 0.04
17 -0.11
18 -0.3
19 0.04
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.18
25 0.08
26 -0.15
27 -0.15
3 -0.18
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.08
40 0.15
41 0.15
42 0.15
5 -0.56
6 0.05
7 -0.57
8 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
3 6 7 19 cation
5 4 12 13 16 17 rings
5 6 7 18 19 25 rings
6 10 14 15 21 22 24 rings
6 13 16 20 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001014700000001

> <PUBCHEM_MMFF94_ENERGY>
59.5371

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18117301180725630598
11552529 35 18334009502021297354
12160290 23 17968675842875536495
12788726 201 18116172093341240651
13583140 156 18342734096892097974
140371 6 18411703196774102157
14081887 123 18409451409687010994
14178342 30 18334867078099540134
16993438 75 18343292652592731238
17980427 26 17474374782407707893
19315092 285 16809504843173065304
20600515 1 18262247732630517271
21033648 29 17978241465167673880
21304303 282 17973408102329855525
21796203 349 17398149365117666154
22956985 138 17109314347664549170
23419403 2 17468731427741183093
23557571 272 18410571816192973182
23845131 108 17832154827389987929
255183 313 18269012920565707115
3380486 145 18055906834715636815
376196 1 17698713710527225012
3886686 26 17975105688254716650
4409770 3 18261384547346630575
508180 173 14653139932702419357
508706 21 18270963432391815276
5309563 4 18051973920013822432
57527585 103 18270976664616328873
59755656 520 18190171300470435581
6004065 56 17981882261990230895
7399639 24 18128812135349641816
81228 2 18190483665073666747
9709674 26 18200592493306352596
9981440 41 17915436351586748594

> <PUBCHEM_SHAPE_MULTIPOLES>
549.27
9.9
6.63
1.62
17.24
1.14
0.69
-0.02
-0.53
-11.87
-2.48
-0.55
-0.13
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.872

> <PUBCHEM_SHAPE_VOLUME>
312.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$