16760213
  -OEChem-04252400033D

 76 80  0     1  0  0  0  0  0999 V2000
   -9.1521    1.6570    1.8377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -2.2432   -1.1835 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -6.1894    1.0764 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1549   -4.6934    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.2935    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.1899    0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -4.8520   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -5.8458   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280   -5.1601   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.5255   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -5.3690   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -5.4228    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -0.8255   -0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1823    0.4577   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.8030    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.7448   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.5729    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.0119    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    3.0241   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    4.2570   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.5515    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.9907    3.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    4.3474    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    2.9630   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.7604    2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    5.4288   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    4.1347   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    5.6582    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    4.1625    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.3077    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    5.3675   -2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.4700   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.2477   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -0.4840   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.4104   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -0.2559   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.1978   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    0.8611    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6262    0.4382   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.1001    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5147    0.8884   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -6.9006   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -5.5658    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -4.4257   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -5.7540   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -3.2481    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -3.5627    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -4.7724   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -6.3902   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.9768    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    0.5641   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.3254   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.6271    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.7709    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.3877   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.1928    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -1.1538    4.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.0373   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.7488    3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    6.4067   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    4.0879   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    5.5898    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    6.5319    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    5.8391    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    4.1801    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    4.9529    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    3.2009    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.0136    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    6.2791   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    3.3244    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.8204   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -0.8353   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -0.4341   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803    1.0302    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9901    0.2755   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5521    1.0688   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  1  0  0  0  0
  5 70  1  0  0  0  0
  6 33  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 21  2  0  0  0  0
 17 55  1  0  0  0  0
 18 22  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 25  2  0  0  0  0
 22 57  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 26 60  1  0  0  0  0
 27 31  2  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 32  2  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 72  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 73  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 74  1  0  0  0  0
 39 41  2  0  0  0  0
 39 75  1  0  0  0  0
 40 41  1  0  0  0  0
 41 76  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16760213

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.18
10 0.32
11 -0.01
12 0.91
13 0.37
15 -0.14
16 0.14
17 -0.15
18 -0.15
19 -0.14
2 -0.46
20 -0.14
21 0.03
22 -0.15
23 0.42
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.9
30 -0.18
31 -0.15
32 -0.18
33 0.34
34 -0.15
35 0.31
36 -0.15
38 -0.15
39 -0.15
4 -0.9
40 0.18
41 -0.15
42 0.1
43 0.1
44 0.1
45 0.1
5 -0.68
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
68 0.15
69 0.15
7 -0.19
70 0.4
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
3 23 28 29 hydrophobe
3 3 4 12 anion
5 2 10 13 14 16 hydrophobe
6 15 17 18 21 22 25 rings
6 19 20 24 26 27 31 rings
6 35 37 38 39 40 41 rings
6 6 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FFBD9500000001

> <PUBCHEM_MMFF94_ENERGY>
132.6899

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.982

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18340203115181546209
10675989 125 18341892995791561627
10721379 63 18130794455692819516
11059845 2 17835217315360977768
11115154 58 18120663422220490944
11331351 85 17837499548605670496
11505856 67 17107350602785946404
12522641 68 18048037668734596252
14068700 686 17900555763159642787
14904525 67 18337944607637442009
15448158 71 17173217882178268140
17899979 129 18410580625287565668
19309040 13 18267311009293424533
21716022 299 17917149399408816290
23522609 53 17846234245962010313
376196 1 17897448513344734610
394071 54 18187080676781197525
44317340 157 18410579505002279473
5223283 242 18191879928697509759
6609424 69 17459725083011438988

> <PUBCHEM_SHAPE_MULTIPOLES>
826.89
18.97
10.72
2.82
64.81
5.31
0.55
-11.45
-2.95
-29.93
-2.51
-0.92
-2
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1763.058

> <PUBCHEM_SHAPE_VOLUME>
463.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$