57015778
  -OEChem-05052412103D

 44 43  0     1  0  0  0  0  0999 V2000
    0.7477    1.0935    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.5806    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.8395   -0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3366   -0.6164   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.6922    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.8353   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -3.1102   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    0.9579    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.2306    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.2999   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -4.1736    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -3.1483   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.3898    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    1.1875    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.2437   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.4302   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.8718   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.6340   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -1.7090    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -1.4449    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    1.5439   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.7590   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -3.3581   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.7159   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.9624    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.2867    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    3.6442   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    3.9236   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    3.4814   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -5.1738    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -4.1707    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -3.9926    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -4.1768   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.5758   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -2.7599   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.7269    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    2.4311    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.4396    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.8725   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.5056   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.9428    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.2123   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4632   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.2293   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57015778

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
2 -0.57
3 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0365FDE200000001

> <PUBCHEM_MMFF94_ENERGY>
20.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18190467061225700142
11322862 65 18412260670438076719
12553582 1 17330835133003280678
12592029 89 18050001091369358265
13533116 47 16392126067273224291
15422964 175 17690556811670611570
18785283 64 17542232254954942365
20645476 183 18334011649483892030
21330990 113 18336276669344005785
21665056 4 18337384950915231094
23419403 2 13101202771882558609
23526113 38 17702077314038486752
23557571 272 18048015652669342156
23559900 14 18273213072538161282
2748010 2 17547265153360935815
57210444 14 18192708938895116444
598444 67 18413390925383618398
6443956 14 17332233711746663879
81228 2 18050268556188889227
8809292 202 18272091612889050406

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.06
4.74
1.34
8
4.77
-0.13
-1.07
0.93
-3.52
0.32
-0.14
-0.53
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.104

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$