67778704
  -OEChem-05072401343D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.2329    1.4813    1.9592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    1.3325   -0.8662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.5307    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -1.5011   -0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7588   -0.7615   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.7194   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.4324   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -1.2201    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -3.0085   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.5572    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    2.8917   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.6624    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -1.1921   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.2469    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.6077   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    0.6120   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.1764   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -1.2299   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.8499    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.2166   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    0.8034   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.3753    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.9330   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.3851    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -3.2586   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -3.5488   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    2.9822   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    3.3825   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    3.4287   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -2.1450   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.1983    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.1144   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67778704

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.09
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.18
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.06
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 3 acceptor
1 9 hydrophobe
4 4 5 6 7 hydrophobe
6 10 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
040A389000000001

> <PUBCHEM_MMFF94_ENERGY>
30.7285

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16702017595479500065
12006461 19 10664103363100759644
12633257 1 14490475317529103660
12892183 10 13045928136579733524
13571099 52 17894916234570214550
14115302 16 17702654445879253183
14250199 8 18268440044241367494
15061688 2 18260547870220982940
16945 1 17845351320385523011
17959699 21 18410008793594886325
18186145 218 18334021561988914222
192875 21 18411698747604370496
19765921 60 18334572468679970994
20449540 30 18341058509537071673
20820808 20 18334571322060690507
20871999 31 17917421090592594495
21499 59 18410014376993848718
21524375 3 18334573598836488246
23227448 37 18335985375792657485
23559900 14 18129653093761728270
23598291 2 17626398817889042942
2748010 2 17552331686126037371
394222 165 18260819393484344586
465052 167 8790596052949638269
474 4 18334859415777260780
5262128 65 17345501261140294836
526903 126 18340774856885627264
537710 114 18131064888450998025
6992083 37 17048251333128219946
7832392 63 17692825787132009392
83771 10 10663829576516266268
9981440 41 18265612281250868754

> <PUBCHEM_SHAPE_MULTIPOLES>
327.14
7.42
2.8
1.36
1.21
0.34
0.64
-5.55
-3.67
-2.92
-0.36
0.22
-0.28
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.982

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$