156960866
-OEChem-12282204003D
49 50 0 1 0 0 0 0 0999 V2000
-2.4036 0.4159 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 -1.9023 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 0.0153 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -1.2878 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 1.4619 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 3.8992 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 2.6629 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -2.0260 -2.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1105 2.5897 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4131 0.3440 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 0.1800 1.0396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2587 -1.0413 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5587 1.4721 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7513 -0.7812 0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0362 1.5695 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5050 2.7368 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.8491 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -1.6773 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 -1.7361 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -0.2377 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -1.9110 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -1.7308 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -1.8544 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.6742 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -0.1919 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 1.2459 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6647 1.3080 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 0.2657 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 -1.9437 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 2.3341 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 -0.6638 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 1.6785 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8674 0.8092 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5749 -1.4023 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 2.3515 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -2.2781 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 -2.1475 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 0.3502 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 0.2377 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -1.6993 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -1.9007 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -0.7566 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 -0.6860 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 -1.5843 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 4.6783 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 1.8109 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 1.7257 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -2.0535 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0900 2.6376 0.0483 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 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 16 2 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
156960866
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
162
4
80
40
115
77
134
114
9
116
130
157
8
149
64
159
141
138
169
163
128
125
112
107
122
154
38
135
31
102
98
129
99
55
94
32
60
113
156
12
132
36
83
104
137
73
65
126
143
72
120
90
97
14
161
46
142
20
93
29
121
62
118
44
145
168
81
17
11
133
136
13
5
22
69
87
82
33
105
58
86
42
110
131
150
96
109
123
117
111
49
166
95
23
71
53
155
146
56
39
147
75
84
158
103
68
21
28
152
88
91
45
119
78
24
153
144
165
7
59
151
92
76
57
35
61
79
6
127
48
43
47
74
124
52
30
100
139
34
148
41
106
67
164
15
140
18
167
54
108
89
160
3
50
66
85
70
25
51
16
63
19
10
2
37
27
26
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.56
15 0.34
16 0.66
17 0.08
18 0.14
19 -0.14
2 -0.36
21 0.08
22 -0.15
23 -0.15
24 -0.15
26 0.06
27 0.66
3 -0.68
33 0.4
34 0.4
35 0.4
4 -0.68
40 0.15
41 0.15
44 0.15
45 0.5
48 0.45
49 0.5
5 -0.68
6 -0.65
7 -0.57
8 -0.53
9 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
3 6 7 16 anion
3 9 10 27 anion
4 18 20 25 26 hydrophobe
6 1 11 12 13 14 15 rings
6 17 19 21 22 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
095B086200000001
> <PUBCHEM_MMFF94_ENERGY>
66.4807
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.551
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187085061836674954
10087517 78 18335417980621859476
10165383 225 17632863023111331563
10369192 42 17489874838315883607
10580692 12 18410573969211817930
10670039 82 18410004455909772752
10674148 151 12823301178013785514
10816530 145 17241322611696512670
11796584 16 9223219745936231306
11991303 11 17561078142427971614
12596602 18 17385721361586162435
12895836 83 17989203780938092638
12895837 130 18198063775982601556
13402501 40 18412825789571788568
13726171 33 18269843003883373241
13911987 19 17275387594579826898
14289585 56 14548740560604104762
14394314 77 18409453548781788569
14739800 52 18261946380555755954
15183329 4 17131841967287520690
15289351 153 18337101277970300170
15419008 145 18115013123336478952
15575132 122 18341325613563896077
15876981 60 18191306180885207062
15961568 22 18409731750750008180
18336668 15 17967535700614762213
18393751 57 18335145305690818778
18608769 82 18338519741272534082
19309040 13 17414715367590253589
19611394 137 17898583217681963747
19784866 240 9727637219850347170
20281389 69 18408323290115084442
20511986 3 17313659327316986191
21033648 29 16805881776065611855
21756936 100 18409725201468401906
22122407 14 18187937243868464944
22956985 138 17032774010951433755
23559900 14 17620192036190799087
24771293 8 18271252643195430977
249057 3 11240002247804119795
2838139 119 18341609339509469636
392239 28 17895212025042182187
4098825 35 18273497862897913054
44249763 50 17774144847521858874
44802255 64 17988649653164100326
57035037 87 17095791158576645271
57527293 21 18129944447975681063
57527585 21 17700674183005193173
5911458 16 17895769521163104404
6201320 215 18271236137615260656
636775 72 18267301114380344776
7808743 9 18411696599883514490
> <PUBCHEM_SHAPE_MULTIPOLES>
496.95
18.38
3.41
1.19
37.48
2.56
-0.34
13.61
2.41
-0.88
-0.53
-0.73
-0.58
0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.905
> <PUBCHEM_SHAPE_VOLUME>
277.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$