64708533
  -OEChem-04192423253D

 28 28  0     1  0  0  0  0  0999 V2000
    0.2681   -1.6853    1.8608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6935   -0.8157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    1.1816    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.5099   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.2127   -0.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9488    0.2475   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.9882    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    2.6693   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.5385    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.1745   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -0.6532    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    1.3489   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.1798   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.0344    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.9679   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.2239   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.0286   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.5947   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    0.2083    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    2.9050    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    3.3511   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    2.8775   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.2830   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -1.8599   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -2.2704    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -3.1554   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.9637    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.6099   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64708533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.45
11 0.18
12 -0.15
13 0.06
14 -0.15
15 -0.15
16 0.18
2 -0.18
23 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DB5FB500000002

> <PUBCHEM_MMFF94_ENERGY>
35.8472

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17969212340061909730
12202030 40 16629945737738994951
12400797 292 18263641929937318636
14251751 93 18337111159497908734
14251764 30 18191880126535712947
15061688 2 7925371609852243447
15279307 12 18118400648934182457
15775835 57 18188777128158165916
16752209 62 18199166444147401183
16945 1 18338225050628601665
17349148 13 18113329822072314266
17357779 13 16811237789495004523
18186145 218 17895468223719558886
19422 9 18341337802781152871
20645476 183 18192706748756928157
20871999 31 18413105035185795757
21061003 4 16558746840791627745
21634736 98 18335699511264294662
21713013 43 17896870144443572175
22802520 49 18120377811127081187
23379529 103 18199479937832056110
23402539 116 18115027399453836070
23402655 69 17895753989310849044
23419403 2 17333387086484875008
23557571 272 18130489890914020776
23559900 14 17916861302146422682
23598291 2 17899122824350408691
25 1 17314515824814839232
2871803 45 18189043343432643543
353137 74 18114735031685682043
465052 167 17984146130846439551
53748568 43 18188207585387526152
568465 68 15482395351570662590
58051976 100 18410294674981014157
633830 44 17169570527520203550
90525 40 18267863891653352469

> <PUBCHEM_SHAPE_MULTIPOLES>
321.27
6.64
2.32
1.35
3.76
0.3
0.51
-2.08
-3.02
-2.11
-0.02
-0.1
-0.39
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.373

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$