61097
  -OEChem-10241503183D

 32 31  0     0  0  0  0  0  0999 V2000
   -5.6761   -1.3720   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.1053   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.7581   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.7399    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -0.0815   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.1209    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.7783   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.7022    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.0393   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182   -0.1560    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -0.1475    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -0.9559    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.8764    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -0.6231   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    1.5421   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.2597    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    1.5219   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.2432    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -0.8809    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.5672   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -0.8975    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.6428   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    1.2670    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    1.5752   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.1803    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    1.4833   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -0.5536   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816    0.3780    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.3714    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497   -1.4497   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -0.3117    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -1.7268    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61097

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 -0.29
12 0.14
27 0.15
28 0.06
29 0.15
7 0.14
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000EEA900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5624

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14045740426847552258
117890 112 10519990365405398874
12091667 2 17530966865365076077
12714333 28 9223228551104276796
13862211 1 18410574002626875407
14123238 8 18040718069298790341
1420 363 17775289365072842351
14251764 18 18408884049534827904
15048467 5 10087921873929179546
15242439 84 14418138426147097940
15501527 16 10159702391406082123
17834072 33 18410576222945651973
17834072 8 14562531781942704846
17834076 25 18410293605396682216
187816 3 15285359513583060957
20605781 2 10231754487928082132
20621476 38 18409448043023565914
20621476 66 9511464441888761387
20767249 13 18410294709250847492
20767249 213 10592040262983167218
21130983 4 12175618495253884498
220451 1 13406792229456342201
23402539 116 18335417959252661165
23402655 69 10737281363808868497
300161 21 11887955428057152181
42788 4 18410856559835169772
57483677 66 18408882927694126683
59345606 91 9583517616231054044
8209 1 18260547818691794869

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.17
0.99
0.66
2.34
0.11
0
5.58
-1.18
-0.36
0
0.21
-0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.682

> <PUBCHEM_SHAPE_VOLUME>
154

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
