61015
-OEChem-10261506093D
50 49 0 0 0 0 0 0 0999 V2000
-4.7644 0.2845 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 -1.7508 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.4244 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.4233 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -0.4489 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2092 0.4061 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 -0.3808 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 0.3931 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7625 0.5097 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 -0.4869 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0724 -0.2820 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.3236 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3151 0.5947 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 -0.5303 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0282 -0.3813 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 0.6614 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5170 0.0197 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6188 1.0672 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 0.9930 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 1.1523 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 -1.1172 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -1.0373 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 -0.9999 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 -1.1924 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 0.9879 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 1.1363 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 1.1237 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 0.9580 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 -0.9871 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5950 -1.0803 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7102 1.1694 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7657 1.1577 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 -1.2330 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 -1.0469 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0826 -0.9190 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1189 -0.9509 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 1.0472 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 0.8681 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2173 -0.0241 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.2176 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3226 1.2528 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9839 1.3744 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 1.2478 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1354 -1.0696 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0705 -0.9500 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6775 -0.6628 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -0.5771 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6039 1.6634 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5987 0.5857 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5058 1.7449 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
61015
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
74
116
33
108
35
139
66
69
101
34
5
125
118
60
130
25
56
124
91
30
88
109
113
152
38
55
72
51
110
80
67
145
52
37
126
26
111
62
120
58
39
6
73
144
68
136
44
137
28
146
31
22
150
104
43
27
151
134
86
19
97
123
89
94
2
76
85
128
78
81
135
102
141
47
132
142
90
13
16
14
10
23
41
149
7
8
42
61
119
121
9
32
46
93
15
65
70
54
59
92
106
138
115
3
12
50
24
133
64
17
87
96
4
53
122
45
11
83
36
100
117
82
114
153
57
48
79
140
131
21
77
40
129
20
18
84
148
71
98
95
75
143
99
63
107
103
105
127
112
29
49
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
0000EE5700000001
> <PUBCHEM_MMFF94_ENERGY>
-0.2356
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17704076213656787611
14123256 10 18410856555350103524
14251764 46 18410573985151451137
14344974 52 16917059001513253803
15510794 2 18131356314893781942
155225 1 18342458119684483657
18335252 98 11602815792207967040
21095086 128 9295292738022758916
21150785 3 11455891364676033364
21267235 1 8142084264954678695
21362267 313 18265048042538090330
232437 2 18408040714872586250
23521765 1 18341895190350953622
23581129 1 18409449184756255781
246663 6 11963390738810542461
28498 318 18272934903910932062
33684 2 18410573980861758592
67123 10 18410855468718096389
8209 1 18411136935110153708
> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
37.41
0.97
0.61
15.99
0.14
0
-8.55
-2.28
-0.83
-0.01
0.05
-0.01
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
650.903
> <PUBCHEM_SHAPE_VOLUME>
229.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$