79571
  -OEChem-10091913013D

 21 20  0     0  0  0  0  0  0999 V2000
    0.1269    0.4571    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -1.3539   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -0.1169    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    0.4157    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.4630    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -0.4171    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.3727   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -0.1463   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    0.9152   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    0.3366    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.0686    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.0861   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.1234   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.1031    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -1.0492   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0551    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.9992   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    1.0243    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -0.2766   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.5304   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.5452    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79571

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.36
2 -0.57
3 -0.56
6 0.28
8 0.66
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000136D300000001

> <PUBCHEM_MMFF94_ENERGY>
2.8429

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12535626072339499577
114248 4 18273495680399852864
12932764 1 17023168462305578324
14123238 8 18409730664297004588
14325111 11 18338797814925192161
17834072 33 18336266850779761524
17834076 25 16630527336646059048
190213 19 17240487991860082704
20279233 1 17917720106236730190
20645477 70 17703516480950570862
20719005 15 18410573981194080960
20767249 13 8646767781220252417
22485316 2 12251904806300598680
23402539 116 18201711843351178157
366044 4 18411418410435420267
42788 4 18410856555524300260
449060 50 18409449193768222684

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
9.61
0.93
0.59
3.37
0.11
0
-0.84
0.02
-0.18
0
0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.621

> <PUBCHEM_SHAPE_VOLUME>
117.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$