138508
  -OEChem-10261502433D

 24 23  0     0  0  0  0  0  0999 V2000
    1.3155   -1.8737    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.8737    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.5489   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.5487   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.3821   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.3821    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.7839   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.7840   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.7267    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    1.7268    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    1.0939   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.1172    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.0866   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.1237    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.1856   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.1983    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.1928   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -0.1910    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.3021    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.5833    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    2.3182   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    1.5836    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    2.3109   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    2.3095    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138508

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.06
7 0.51
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 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>
12

> <PUBCHEM_CONFORMER_ID>
00021D0C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3478

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411419475428755293
122479 349 18333735736083829649
13380535 21 18410583880761752654
13380535 76 18410570690911918375
14123255 52 18410853261110733153
14325111 11 18410855460159894765
14390081 3 18413108368090979629
14897335 6 18411695487022455646
15775835 57 18410856559640120865
170605 34 18335139769435087539
18342897 96 18270960253625126622
20281407 28 8935002581103902548
20653085 51 18337964483927234408
20671657 1 18338518521681377438
20711983 171 18337392759556295492
21499 59 18339071610706197189
23235685 24 18410568491888552396
23500284 214 18411143553755321737

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.24
1.97
0.6
0
0.32
0
-4.8
-0.04
0
-0.01
0
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.186

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
