54707938
  -OEChem-04202400143D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.2542    0.3171   -2.9846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145   -2.1742    1.0408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    3.6004    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.0931   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.8802    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.8892   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    0.5458   -0.2963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.8605   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    2.0584   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    0.7508   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.9926   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.5673    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.4995   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    1.3098    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.2881    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.1621   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.8432    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -1.8883   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.8174   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.1361    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -0.9664    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -3.1620    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -2.9759    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    3.0224   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.1737   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -0.4682   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -0.3263   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.0845    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    2.8685    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    1.4855    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -1.4661   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.2397    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.9489    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -3.7840    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.6470    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.3354    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -2.4792    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -3.9374    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707938

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.62
11 -0.14
12 0.08
13 0.36
14 -0.04
15 -0.15
16 0.18
17 -0.15
18 0.66
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.28
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.57
5 -0.43
6 -0.57
7 -0.47
8 -0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 acceptor
1 6 acceptor
6 11 16 17 19 20 21 rings
6 7 8 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342C6E200000001

> <PUBCHEM_MMFF94_ENERGY>
49.54

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18263363745085255875
11582403 64 15955460281357319381
12156800 1 15384806835632792563
12202030 40 18113614569144399253
12506688 2 18338518538818723782
12553582 1 17979346469688856250
12596599 1 17985569782954164587
12788726 201 17479160973708644328
13140716 1 18200318693046089009
13402501 40 18189058757743409818
13533116 47 18269845366879756675
13583140 156 18272087262393537349
13965767 371 17060630996417230857
14787075 74 18411422800392786582
15375462 189 18202008724249043868
15422964 175 18335701701961632501
15664445 248 16660929992985224645
16945 1 17986375901002483212
21197605 99 17545890785729308131
21731516 1 18199461065607703836
23559900 14 18186793652036535196
23728640 28 17262149229715078929
238 59 18192682700749676383
392239 28 18195513798048905666
5282274 181 17758685824823795899
7097593 13 17917999424871092521

> <PUBCHEM_SHAPE_MULTIPOLES>
448.61
6.92
3.85
1.97
4.23
1.62
-0.9
3.81
0.36
-2.75
1.85
1.03
-0.34
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.415

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$