69056963
  -OEChem-04232408553D

 71 75  0     0  0  0  0  0  0999 V2000
   -3.3716    1.4944    2.9205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -6.5745    0.4554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.4809    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3871   -0.5390    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8806   -2.3803   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.1790   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -6.5011   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -7.2997    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2364   -0.7740   -0.6991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.9441   -0.4804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -2.8236    0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    4.2221   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    5.6702    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -0.2878   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163    0.4111    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -1.6378   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564    0.5327   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -1.4845   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5179   -1.3144   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.1281    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    1.0645    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -0.2053   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    1.3343   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.6676    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.3979   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -4.1822   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -4.9287    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -2.0997   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    3.3459   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    3.2081   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    2.4767   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.7158   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.3785   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    2.2712   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    4.6353    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -0.1005   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    1.2597   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    3.7488    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    4.8125    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -7.2606    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    5.4075    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    0.3557   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    1.4033    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8597   -0.1527    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -2.3202    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -2.1070   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733    0.9771    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580    1.1947   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597   -0.9025   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363   -2.4692   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.9403   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2795   -0.9434    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    2.3861    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.1277   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -4.7168   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -4.1765   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -5.0000    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -4.4293    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    1.4662   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -2.0864   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -2.6332   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.3379    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.2770   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.5710   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.0439   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    3.9495    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    5.7986    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -8.2905    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -7.2407    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -6.6694    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    6.2453    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 27  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  2  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 10 59  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 62  1  0  0  0  0
 12 30  2  0  0  0  0
 12 41  1  0  0  0  0
 13 35  1  0  0  0  0
 13 41  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 38  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 63  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 39  2  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69056963

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
49
11
57
152
138
108
4
157
191
204
133
171
50
40
169
63
62
203
126
146
160
184
123
117
144
135
199
84
129
75
145
12
154
161
198
81
162
73
35
147
155
98
95
159
74
132
88
32
120
20
202
79
196
110
86
115
61
180
94
48
76
80
200
195
52
105
82
36
106
89
39
27
194
150
122
77
197
192
167
101
72
109
127
97
149
107
103
131
10
9
30
172
164
34
139
83
91
185
42
51
190
134
24
143
176
136
96
111
116
166
119
163
165
201
175
38
125
181
114
124
3
168
71
93
6
206
137
142
99
18
112
187
25
7
156
153
17
182
44
85
186
41
189
179
113
104
8
92
78
26
15
31
128
177
87
68
193
90
64
118
28
70
158
178
66
148
130
102
21
174
188
29
183
205
173
53
46
14
33
141
47
69
140
151
56
65
100
58
59
67
13
121
43
16
23
54
5
37
170
45
55
19
2
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.18
10 -0.6
11 -0.9
12 -0.62
13 -0.62
14 0.28
17 0.3
18 0.3
19 0.78
2 1.09
20 0.08
21 0.18
22 -0.15
23 0.1
24 -0.15
25 -0.15
26 0.27
27 0.11
28 0.45
3 -0.36
30 0.41
31 0.05
32 -0.04
33 0.09
34 -0.15
35 0.31
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.65
40 0.11
41 0.47
5 -0.57
51 0.15
52 0.5
53 0.15
54 0.15
59 0.4
6 -0.28
62 0.36
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.65
71 0.15
8 -0.65
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 cation
1 11 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 10 12 30 cation
3 12 13 41 cation
3 4 5 19 anion
5 6 32 33 36 37 rings
6 12 13 29 30 35 41 rings
6 20 21 22 23 24 25 rings
6 29 31 34 35 38 39 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041DB9C300000001

> <PUBCHEM_MMFF94_ENERGY>
103.1098

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.39

> <PUBCHEM_SHAPE_FINGERPRINT>
11146346 29 18339936922179082166
11374522 175 18409727352835339647
11409948 41 18341040879245240655
11478447 30 17901668164190606778
12107183 9 18128276509488742936
15160629 178 18272649027210623759
15483637 11 17473829906572985396
15890870 6 18335989748976544358
19301676 85 18409174311171517163
19301679 30 18341047415964106900
19841028 212 18342457092670328688
20609170 84 17171270561027824194
21133410 58 18263921215023871410
4149490 64 18268717298104080507
4756088 132 18194396685133109018
54728670 133 16182687794570339560
59398613 513 18408880760207987031
9555976 147 17130729200737074993
9831232 110 18409720742896144719

> <PUBCHEM_SHAPE_MULTIPOLES>
789.36
26.14
11.29
1.33
67.38
19.59
0.81
18.06
-7.9
-28.74
3.63
1.26
0.64
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1682.742

> <PUBCHEM_SHAPE_VOLUME>
442.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$