119721
  -OEChem-10091910143D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.1981   -0.4096   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.3411    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -2.1494    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.6089   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.3340   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.5674   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.9588    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    1.1045    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    0.1174    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.2432    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    1.4905   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -2.0528   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -1.8616    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.2633   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.0003   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    1.7048   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.7791    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.4500    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -1.2775    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.4952    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119721

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.3
11 0.49
19 0.15
2 -0.56
20 0.15
3 -0.57
4 -0.56
5 0.28
6 0.28
7 0.71
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001D3A900000001

> <PUBCHEM_MMFF94_ENERGY>
18.4499

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18131639963176152393
12162725 195 18341327894228290943
12932764 1 17385710426689291731
13618510 140 18265614475357067053
15775835 57 18339368568639407885
17041 49 18335975424395441984
19973954 147 18193838373359232558
20653085 51 18269284606436476979

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
5.81
2.12
0.67
4.47
0.75
0.01
1.67
-0.74
-0.81
0.13
0.13
0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.85

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$