6112114
-OEChem-10091909263D
42 43 0 0 0 0 0 0 0999 V2000
-0.8056 1.5635 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 -2.2500 -0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 -1.5271 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 -1.0903 -2.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 -2.0006 0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 1.2492 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 1.2544 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 0.1101 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 2.4356 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0535 1.0544 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 0.1056 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 0.7472 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 -1.1685 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 2.4570 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 1.2920 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 0.8500 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 0.2297 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 0.9627 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 0.3323 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 0.0223 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -1.4913 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -2.6487 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -2.4896 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 0.2889 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 2.0199 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 3.3517 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 -0.7980 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 3.3808 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 1.3086 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 1.1068 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8647 -0.0149 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6994 1.9993 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 0.7573 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 0.3034 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 0.1775 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -0.3789 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -2.7896 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -3.6025 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -1.9022 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5655 -2.6262 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 -2.1262 3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 -3.4434 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6112114
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
97
151
49
55
78
94
100
79
155
169
54
123
131
91
71
112
87
109
23
70
173
178
171
62
73
40
157
138
81
132
60
68
133
127
179
150
116
39
143
170
114
57
25
153
142
83
89
37
74
64
159
66
163
124
177
72
140
117
115
59
161
128
145
104
41
144
168
45
99
88
172
147
167
61
58
21
42
85
166
158
11
176
139
121
33
174
44
6
20
134
19
156
27
77
63
65
162
86
148
129
4
56
43
10
15
135
160
141
110
107
149
82
119
38
52
98
126
34
92
175
96
102
154
53
111
101
50
47
103
28
146
113
24
93
84
80
164
76
14
29
152
137
32
67
136
69
30
130
125
120
2
13
22
36
51
75
31
105
122
118
3
95
46
9
35
8
165
108
48
5
12
17
106
26
7
16
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 -0.15
12 -0.14
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.43
20 -0.15
21 0.72
22 0.28
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.22
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.57
5 -0.51
6 -0.14
7 0.42
8 0.09
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
1 5 acceptor
6 10 12 16 17 19 20 rings
6 6 8 9 11 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
005D437200000001
> <PUBCHEM_MMFF94_ENERGY>
75.8592
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749119884636091113
104564 63 17698162090792475999
10759866 29 18335128843064926606
11370993 70 17022907851858129051
11578080 2 16878788167099090404
12553582 1 17775281656218865681
12633257 1 18264493893141755955
13583140 156 17967243187408128157
14955137 171 18264201427518022418
16752209 62 16486970636433035825
16945 1 18341894074071160228
20600515 1 14970145743406395421
20645477 70 18412546475105993965
21421861 104 18050026405975290169
229495 10 17895740834089356318
23419403 2 16971749805359405470
23557571 272 16515695441980050097
23558518 356 17545879790485968368
238 59 18196065816841118565
25222932 49 18116730693168479819
2637199 183 17988097658949213220
469060 322 17461426212151209063
81228 2 17474382955804409064
9981440 41 16408704396338225752
9999458 23 18113911493477189228
> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
7.35
2.81
2.23
3.36
1.22
0.4
-2.74
0.96
-2.15
0.2
0.36
1.39
-1.59
> <PUBCHEM_SHAPE_SELFOVERLAP>
941.607
> <PUBCHEM_SHAPE_VOLUME>
250.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$