23033469
  -OEChem-04262423323D

 53 57  0     1  0  0  0  0  0999 V2000
    6.9796    4.6658    1.0873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.9622    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253    0.4963    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -0.0844   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -0.6990    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -4.9230    2.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -4.4458    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    1.5595    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -2.4256   -0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.8338    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.3705    0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0881    3.6913    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    3.2660    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    2.1587    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413    1.6987    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    0.4030   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.3062   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -1.9704    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.6277   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.2949    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.0179   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.6390   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -3.2584    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.0004    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.3886   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.4136   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -4.2165    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.0626   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.3491   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    1.6487   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7774   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    3.9139   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    3.6109    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    2.5139   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    4.3452   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    4.2358    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    2.8681    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    4.0862    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    2.5633    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.4144    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    1.4453    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    2.3394    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -1.5425    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.7902   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -0.3791   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    0.7276   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -3.4907    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -2.0908   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -3.3939   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.5238   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -5.5737    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    2.8074   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    4.9014   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 51  1  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23033469

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.12
10 -0.41
11 0.3
14 0.3
15 0.28
16 0.54
17 0.09
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.24
24 -0.15
25 0.44
26 0.11
27 0.81
28 -0.15
29 0.14
3 -0.68
30 0.04
31 -0.15
32 -0.15
33 0.16
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
5 -0.02
50 0.15
51 0.5
52 0.15
53 0.15
6 -0.65
7 -0.57
8 -0.66
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
3 6 7 27 anion
5 2 30 31 32 33 rings
5 5 10 26 28 29 rings
5 8 11 12 13 14 rings
5 9 18 19 23 24 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
015F767D00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9681

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17241612895514394235
10439779 11 18194956564575985984
10675989 125 18341337678243666368
10838868 160 18200591527086469489
10937287 8 18409732893527676922
11135609 201 18269557298257600897
11297750 10 16313855119835889591
11479125 193 18410864264980483377
12107183 9 18189033427123076442
12788726 201 17905029705895584694
12988421 55 18189317113264223804
13590594 115 17400647026118247378
1361 2 18410018727585658464
14251764 75 18411138060629332496
14429114 114 18342455928671498569
14565420 104 18407760322238157851
14664723 55 18117851112792310348
14705955 166 17900262206439312090
14739800 52 18269832030489123491
14849402 71 18265053535870443762
15142526 21 18408606950328341507
15326921 28 17910382116426281184
15347590 135 18263651839250096163
15475509 84 16963795624236662183
16112460 7 18411420592579753304
16992779 147 18267039257869613833
19053607 189 18272922830690162312
19438510 23 18338231682622817408
21033648 29 18261678185607316102
21591340 35 18411700968118280384
21987483 16 18041002847955165835
22122407 14 18341058436269459328
23559900 14 16768170580749710391
23569914 152 9654188593711464145
245318 6 18189352293014986644
283562 15 18118677962220465311
2838139 119 18343584023089494582
376196 1 18342181072486973478
4058900 60 18335148600441684068
4144715 1 18119253016187318162
5047190 92 18411422847120903929
5104073 3 18114177566511389418
57724786 102 18411973668550437286
5776283 40 18265915605026842580
5951187 136 18271815566735353590
6036956 94 17689436409079847853
6086070 43 17759228605906155823
6371380 46 18408893923865524166
7288768 16 18335982077215367910
9849439 229 18409732902117475180
9896288 288 17900542591038284658
9981440 41 18335142045900000339

> <PUBCHEM_SHAPE_MULTIPOLES>
640.55
16.33
6.97
1.46
1.01
1.98
0.02
-27.33
-3.02
5.62
-3.81
-0.27
0.5
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.646

> <PUBCHEM_SHAPE_VOLUME>
352.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$