44528702
  -OEChem-04202404593D

 79 83  0     1  0  0  0  0  0999 V2000
    1.8745   -6.1559   -0.6610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -6.0488    2.4525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -1.2875   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    3.1400   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    1.8227    2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.0742    0.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.9285   -1.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    0.9836    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.9471   -0.7457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5274   -0.0755    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.7922    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.1154   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.9227    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.9085   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.8904   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.1721   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.5781   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    0.3625   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.5217   -3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    3.7062   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    2.9595    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.2525    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    2.2494   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    1.9572    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1964   -3.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    4.1420    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    3.3996    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    4.5230    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -0.3562    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.5171   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136    3.0970    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -3.4816   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.2065    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275   -0.9206   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -0.0472   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -4.6645    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -3.3894    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083   -0.7660   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -4.6185    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.4165    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.7418    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.3907    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    2.5245   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    0.8262   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.1573    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -1.5217    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.6245    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    1.5853   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.4033   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -1.2370   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -1.7883    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.1501    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -0.8341   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.7408    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.1534   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    1.3786   -3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.3863   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    4.5810   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    2.1255    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    3.7729    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.4830   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -0.6083   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    3.3272    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    4.9934    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    3.7320    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    2.5419    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    4.7654    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    5.4278    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.4835    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.1002   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    3.6572    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    3.7826    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    2.7426    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -3.5445   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -1.2632    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9903   -1.4782   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.0816   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -3.3352    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -1.2028   -2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 54  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 26  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 27  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 32  2  0  0  0  0
 22 33  1  0  0  0  0
 24 31  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 34  1  0  0  0  0
 29 69  1  0  0  0  0
 30 35  2  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 36  1  0  0  0  0
 32 74  1  0  0  0  0
 33 37  2  0  0  0  0
 33 75  1  0  0  0  0
 34 38  2  0  0  0  0
 34 76  1  0  0  0  0
 35 38  1  0  0  0  0
 35 77  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528702

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
19
259
37
113
212
136
227
38
199
94
249
156
69
210
130
103
248
68
128
34
166
59
250
108
168
154
251
224
101
213
104
110
145
74
30
221
256
246
134
138
219
237
174
83
161
188
105
158
47
170
150
91
109
7
171
238
112
181
123
80
97
95
179
214
164
163
247
93
231
62
252
46
131
60
155
122
157
254
202
190
243
160
119
218
241
258
22
102
137
139
240
176
197
165
255
233
148
58
20
133
203
125
173
253
230
57
153
90
61
162
40
226
82
132
64
89
92
115
193
6
205
185
140
191
23
77
85
194
180
11
53
222
242
84
232
260
184
86
236
172
87
44
209
48
245
17
50
149
70
117
167
207
234
14
244
135
142
56
220
257
36
71
35
143
146
229
182
147
26
120
215
208
198
45
129
79
187
4
63
28
55
186
235
201
106
196
200
189
52
54
211
239
24
42
178
192
223
206
72
126
124
32
29
195
107
175
114
169
144
67
121
5
81
49
177
216
100
152
18
1
33
217
15
96
99
183
25
31
51
116
39
16
151
76
228
27
41
10
43
141
13
8
225
98
159
127
78
75
204
3
65
9
73
66
21
111
88
118
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
13 0.27
14 0.27
15 0.27
16 0.3
17 0.06
18 -0.14
19 0.3
2 -0.18
22 -0.14
23 0.57
24 0.45
25 0.28
29 -0.15
3 -0.56
30 -0.15
31 0.06
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 -0.15
39 0.18
4 -0.57
5 -0.57
6 -0.81
69 0.15
7 -0.66
70 0.15
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 0.2
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 17 20 21 26 27 28 rings
6 18 29 30 34 35 38 rings
6 22 32 33 36 37 39 rings
6 3 7 9 16 19 25 rings
6 6 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A7743E0000000C

> <PUBCHEM_MMFF94_ENERGY>
105.8787

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17760361489635393730
10721379 63 18271255906531916720
10842077 115 17531827808565629043
11062273 23 17615693268802127994
11093857 51 17896061947593613942
11331351 85 17618507575528421346
11443803 9 17344894429759152736
11505856 67 17251470176292222796
13636023 20 18060701697265686977
14705955 166 17259326195858353200
15001296 14 17202480177354854333
15082195 135 17561085761699681053
15351339 4 18060703913574508552
18681886 176 17632304415322198982
19315092 285 18271236141060609033
19319366 153 18341884238190046455
21033648 29 18118117207284885380
21049683 118 18195793297208375402
21304303 282 17905878529225493678
23559900 14 17749680596858933699
24893989 43 14453136762672089032
376196 1 17988091118257515572
44317340 157 18059308599470447517
6695519 79 18193860334012918947

> <PUBCHEM_SHAPE_MULTIPOLES>
778.77
15.68
7.89
2.9
28.98
9.33
-0.84
-11.24
-0.59
-17.82
5.2
-0.72
-0.4
-2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1641.821

> <PUBCHEM_SHAPE_VOLUME>
436.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$