3118
  -OEChem-04232420313D

 33 32  0     0  0  0  0  0  0999 V2000
    0.2185    0.1289   -1.4828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.0154    0.5810 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.1998   -1.6222 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.0508   -0.5156 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.1743    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.2824    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.0047   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.1108   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.5139    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.6194    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    0.2084   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    3.4301    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -3.5429    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3775    0.1492    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.7910    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.9675    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -0.6907   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.0757   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    2.6217   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.7776   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -2.7173   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -2.8871   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    1.1777   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -0.5780   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    4.4744    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    3.3274    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    3.1671    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -4.5853    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -3.4445    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -3.2833    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -0.8185    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781    0.9394    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698    0.2859   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3118

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.48
10 0.28
11 0.23
2 -0.46
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 0.23
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
4 2 7 8 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000C2E00000001

> <PUBCHEM_MMFF94_ENERGY>
4.5205

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261968383351426881
12616999 72 17530975669473065943
13533116 47 18334297518713410411
13955234 65 18409726257792688163
14252887 29 17458354009248979919
15142526 21 17983004845802058369
17868525 174 18122056512444322585
20369508 70 18338514145088551927
20645477 70 18202004339282353805
23532345 1 18411418453585397681
23557571 272 15647337398932625871
23558518 356 17835513104830066118
23559900 14 18040723571494664637
31174 14 18337383851398296327
495365 180 18335980956244734529
633830 44 18199183060890780829
81228 2 17323794943123930390
9999458 23 18410577318262546108

> <PUBCHEM_SHAPE_MULTIPOLES>
291.77
10.18
3.44
1.42
22.78
0.43
-0.18
-1.5
-0.09
-5.89
2.68
-1.14
0
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.304

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$