16196818
  -OEChem-05042406463D

 46 48  0     0  0  0  0  0  0999 V2000
    4.2371   -4.1830    0.6494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -2.2573    1.6291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    3.1628    2.2401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.0966    1.8244 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3045    1.3606   -0.0691 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0667    1.6945    1.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    0.8691    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7461    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -0.8596   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -0.4490   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.8430    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.4847    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.0740   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.2365    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.7211   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.1210   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.9451   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.4547    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    2.3330   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4484   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.5782   -2.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -0.7284    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3838    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.5891   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.6908   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.6560   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -3.0497    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    1.0063    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    0.2806   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.8015    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3212    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -1.8513   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    2.0354   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.7262   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    2.9281   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9082   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -2.4216   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -1.9610   -3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -1.5458    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    0.1558    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -1.0076   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    2.4617    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    0.6889    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    1.5043   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.2564   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -3.0389   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
16196818

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.12
10 -0.14
11 0.43
12 -0.15
13 -0.15
14 0.21
15 -0.14
16 -0.15
17 0.21
18 -0.11
19 -0.15
2 -0.08
20 -0.15
21 0.14
22 0.14
23 -0.01
24 0.14
25 -0.15
26 -0.15
27 0.16
28 0.15
29 0.15
3 -0.38
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.85
45 0.15
46 0.15
5 -0.07
6 -0.55
7 0.37
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 2 23 25 26 27 rings
6 5 14 15 17 19 20 rings
6 8 9 10 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00F724D200000001

> <PUBCHEM_MMFF94_ENERGY>
110.8999

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17605845943299231477
10764073 3 13483852558239981424
11135609 187 18334862770616763436
11421498 54 18411704313407602697
11477941 20 17615147490508291398
11578080 2 16952569898353796006
12035759 4 18273502286212782022
12422481 6 17976781430053289890
12467345 10 18131075922105736108
12553582 1 17917982906721959313
12592029 89 17894908572549155024
12788726 201 17775016665379138129
13009979 54 18199749128932475538
133893 2 18043274378341835520
14863182 85 18342730849569553810
15537594 2 18202005482060366727
15664445 248 17560808795853185593
17349148 13 18335138700521292848
17686467 74 18193828251351561674
1813 80 18193272996902796078
19319366 153 18268432502231375135
20691752 17 17605005710483851288
21033648 144 17460872053632190316
21033648 29 13552290680221380205
21344244 246 18334020501638712558
21421861 104 18272660004022677819
23419403 2 17692203562651402032
23598288 3 18129377095342774969
25147074 1 18198920135893769361
266924 1 18341907246382708825
340366 18 18048038463399121357
4017518 198 18268442386180368270
4280585 95 17972306318575260962
463206 1 18272369836090585214
474 4 18187367687289757333

> <PUBCHEM_SHAPE_MULTIPOLES>
549.38
9.54
4.18
2.05
9.37
1.64
-0.42
3.66
-1.01
-6.4
0.57
0.21
-0.58
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1156.646

> <PUBCHEM_SHAPE_VOLUME>
313.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$