71160
  -OEChem-04242420113D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.5689    1.0418   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    1.1740    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.4323    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    1.1259   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.5396   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -2.0208    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.1321    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.5149   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    1.2877   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.3564    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0423    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -3.9981   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.6324   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.8901    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.2977   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.2410    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.8373   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.9238    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.4180   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -2.6326   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -2.1740    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.8367   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.2053    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -2.3379   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.9584    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.3809   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    2.0178    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -4.3298   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -4.5932   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -4.2049    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449    0.9467   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    2.6495   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    1.5766    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    1.1176    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    1.8474    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    0.3715    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.9031   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.6091   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -0.8641   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -1.0270    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.8584    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.8422    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.4480    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.6871   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71160

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.66
11 0.06
17 0.66
18 0.56
2 -0.43
3 -0.57
4 -0.57
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
4 11 14 15 16 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000115F800000001

> <PUBCHEM_MMFF94_ENERGY>
21.7276

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16487262088359740824
107951 10 17676216757751534003
11045977 3 17988352780734602592
11370993 70 18342451551893303034
12011746 2 18201727210875902302
12346177 29 18130784620328390879
12500047 106 18340761654008226008
12592029 89 18336550413411420859
12670545 2 18333734580853444190
12788726 201 18059579031532437232
13533116 47 17845936212952352158
13544592 145 18272371953772907324
14115302 16 18409736187677980796
14178342 30 17977368766224570472
14251751 93 18337104661898438603
15099037 51 18410012122115133613
15375358 24 17988639726834912024
16752209 62 18341899523983992217
17834072 14 18059852895826754448
17859628 97 18335698308557965827
20645476 183 18188499080539139687
212916 134 18270945895728914769
21486144 27 14924508683602508948
21652331 79 8574714589687365646
21665056 4 18337668732595737647
232386 152 18269278035616347918
23402539 116 18273206492116105181
23557571 272 18057321902170622546
23559900 14 18059855091024645264
23598291 2 17678180592697199775
3084891 72 18413107238968423881
3084891 8 18192429667505731941
34934 24 18334570265841698528
5385378 56 18195534697296119569
58051976 100 18186805806999503005
6138700 20 18268150864004157366
74978 22 18267306610803813857
81228 2 17488207939933957768
9709674 26 18128815446379237958

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
9.53
3.01
1.08
1.75
3.93
0.03
-4.62
-0.54
1.57
-0.16
-0.83
-0.24
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.231

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$