5365622
  -OEChem-10271501583D

 31 30  0     0  0  0  0  0  0999 V2000
    4.6527    1.7365   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.7421   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0531    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.1066    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.5670   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.3947    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.4637   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -2.1449    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -1.9282   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.6707   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.0630    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -1.6466   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -0.4763   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.3684    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.1369    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.2376    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.5565    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -0.6836   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.0916   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.3093    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.1521    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    2.1530   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.3494   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.1657    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.7779   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.2116   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.9450   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    3.0328    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    1.4100    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    2.2154    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    2.5205    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  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  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365622

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
24 0.15
25 0.15
3 0.14
31 0.4
5 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
4 2 3 6 8 hydrophobe
4 4 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DF7600000001

> <PUBCHEM_MMFF94_ENERGY>
1.3808

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18338527356334146769
122479 349 18334299772721836690
13618510 140 18339640036463514609
14123255 52 18409729526014879957
14123260 362 18261681479594102452
1420 369 8934995984029224813
14251710 61 9799683809770339677
14774955 27 18265045826683767989
15775835 57 18410011005339110501
1741750 31 18411696603872338234
177051 138 8934994876022159740
17834072 14 9367055615325327731
17834072 32 18410857672126594152
1798214 55 18410010996654535741
18342897 96 18342734135061357487
19107657 9 18340198609771187481
20211469 16 9367342639288904583
20621476 66 18408890650921252052
20645477 56 18200600335885025498
20653085 51 18410297994969862074
20671657 1 18192994803423563311
20671657 53 10231742401710899827
20711983 171 18343014484608852630
21524375 3 18338504258163728067
22182937 141 18338240469714441705
22926399 65 18341894125621271888
23403322 49 9871750182879669617
23500284 214 18261396667174445746
24859131 72 10881392136573987264
27216 239 18187932823719025569
58143232 49 9367343743121737114
59345606 38 18336260167995512093
8199 26 18411136913688363593

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.32
2.41
0.86
3.11
0.19
0
-8.49
0.14
-0.89
-0.15
-0.14
0.07
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.817

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
