69037505
  -OEChem-04232418463D

 74 79  0     0  0  0  0  0  0999 V2000
    6.5053   -5.5819    2.7575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -4.9316    0.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -1.2663    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    3.3264   -0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.4739   -2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257   -2.7676    3.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6862   -0.5895    2.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -4.0186   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    3.9863    1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.1253   -0.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    0.4807    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.3094   -2.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.7680   -1.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -3.4522   -1.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    4.3346    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    4.0671    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    4.9559   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    3.2940    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    4.1529   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    3.2638    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    0.0919    2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    0.2812    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    0.6964    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    3.5568    2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    1.7663    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.7207   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    1.4411   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    0.3852   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    0.8013   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.1366   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.3493   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    1.0569   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.0111   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.2796   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.2879   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -1.4495    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -2.2125   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -1.9429   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -3.1103   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -3.3975    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -2.5555    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -3.1780    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -4.4721    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    5.0472    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    5.0267    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    3.5136    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    5.0364   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    5.9777   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    3.1961    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    2.2906    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    3.1937   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    4.7069   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    3.6209    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    2.5251   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    0.7219    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    1.1661    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.6002    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545    0.1276    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    1.7542    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.1446    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    4.6357    2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.1182    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    1.2835    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.5140    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.2750    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    1.9530   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.7193   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.1750   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.8559   -3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.7367   -3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.0284   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9397   -2.9504    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -1.5386    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -2.6949    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 40  1  0  0  0  0
  2 43  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6 36  1  0  0  0  0
  6 72  1  0  0  0  0
  7 36  2  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 54  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 27  2  0  0  0  0
 14 37  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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 19  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
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 71  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
 42 43  2  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69037505

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
183
31
38
74
130
238
161
111
229
32
95
254
155
242
140
178
203
247
57
29
194
139
213
228
156
64
118
104
148
165
252
138
76
240
209
87
210
30
217
230
109
192
146
221
141
81
195
120
92
245
172
119
99
175
164
233
51
186
201
248
147
222
129
88
207
144
134
250
102
162
22
224
133
68
197
103
234
56
151
90
163
153
44
36
78
190
26
198
220
43
145
236
223
55
20
211
8
244
23
124
241
93
86
255
149
16
180
182
171
101
189
187
205
137
143
82
112
216
65
91
54
63
225
136
48
83
219
193
28
117
40
89
52
114
73
253
246
181
132
41
70
53
243
231
47
157
142
218
227
168
239
107
212
9
85
235
204
69
196
105
185
17
249
125
121
226
110
126
135
176
167
62
232
115
215
100
131
128
108
159
94
49
169
67
160
200
18
71
61
35
177
122
127
113
66
184
206
33
11
39
80
79
97
208
42
106
188
46
158
58
45
214
77
173
166
123
15
37
202
150
3
152
191
179
116
98
4
13
96
50
27
34
237
75
199
19
72
12
251
84
60
21
174
24
10
6
59
5
14
170
25
154
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.12
10 -0.73
11 -0.51
12 0.31
13 -0.71
14 -0.41
15 0.3
18 0.27
19 0.27
2 -0.08
20 0.27
21 0.26
22 0.22
23 0.22
26 0.72
27 0.2
28 0.54
3 -0.41
30 0.09
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.44
36 0.87
37 0.11
38 -0.15
39 0.14
4 -0.57
40 0.04
41 -0.15
42 -0.15
43 0.16
5 -0.57
54 0.37
6 -0.65
66 0.15
67 0.15
68 0.15
7 -0.57
71 0.15
72 0.5
73 0.15
74 0.15
8 -0.02
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 13 acceptor
1 14 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
3 20 24 25 hydrophobe
3 6 7 36 anion
4 11 21 22 23 rings
5 12 13 27 29 31 rings
5 2 40 41 42 43 rings
5 8 14 37 38 39 rings
6 29 30 31 32 33 34 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041D6DC100000001

> <PUBCHEM_MMFF94_ENERGY>
67.9873

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.348

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17842258540342751428
10581848 197 18188487020445182698
12758862 65 18262811674326485787
13008946 113 18410017598136172556
13782708 43 17604449435548262031
15776043 110 18273221884840933968
16096371 109 18337100284741565732
19611394 137 18049997793071500790
21796203 349 18341056220172219446
22223350 30 18041003972382366395
22889206 1 18337402641944156362
23523788 1 17822289149501897009
24180151 40 17770484645858776831
3388396 114 11805670253999006011
392239 28 18269258089541163318
394071 54 18060142028635131060
44426699 153 18114466657182722578
563151 74 18200608019955765633
6679774 75 18044382853898726492

> <PUBCHEM_SHAPE_MULTIPOLES>
825.54
20.36
8.51
3.58
30.96
1.31
-0.81
-14.5
-24.5
-23.94
-4.71
4.49
-2.45
2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1769.265

> <PUBCHEM_SHAPE_VOLUME>
461.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$