161460
-OEChem-09032120173D
65 67 0 1 0 0 0 0 0999 V2000
2.6191 0.5055 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 0.7072 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -1.2358 -0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -0.6473 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6339 0.9837 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 2.1533 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -1.9173 0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -1.8014 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 2.9108 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4114 2.2368 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -1.5529 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 -0.0354 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5708 1.1823 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -3.6780 -1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6556 3.2449 -1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 0.1076 -0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2229 0.7413 0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3086 -1.4173 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0897 0.1905 -0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4215 0.2423 0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0520 -1.8316 -1.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7107 0.6012 -0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0606 -0.5895 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3148 1.4279 -0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6839 1.6933 -0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4081 1.2739 1.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5083 -0.9306 0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0416 -0.1115 0.8469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0018 -1.1196 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2962 0.3113 0.3481 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2606 -3.3410 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 2.1788 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 -2.4833 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 0.4770 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 0.5809 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -1.8566 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 0.5315 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -0.4003 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -1.4792 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 0.8994 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -0.0752 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 2.1428 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 1.8910 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 1.2683 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 -1.6580 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4651 -0.4422 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 -1.2560 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2707 -0.0190 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 -3.8708 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 -3.6852 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 2.5911 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 1.5242 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 2.3191 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 -2.8813 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 -2.8952 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 -3.1849 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 -2.4301 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 -2.2762 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 3.1414 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 1.9366 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 -1.7581 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7738 0.1006 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3905 1.6604 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -4.6431 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 3.7069 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 18 1 0 0 0 0
7 54 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 28 1 0 0 0 0
12 62 1 0 0 0 0
13 30 1 0 0 0 0
13 63 1 0 0 0 0
14 31 1 0 0 0 0
14 64 1 0 0 0 0
15 32 1 0 0 0 0
15 65 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 31 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
24 32 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 33 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
161460
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
152
160
34
98
79
110
117
90
159
106
130
83
59
104
123
55
132
27
57
49
148
113
116
97
64
18
137
85
121
109
143
75
128
39
60
84
31
77
43
22
37
74
127
95
2
72
29
93
126
134
119
32
156
155
62
76
112
131
33
8
26
114
19
48
120
153
135
41
91
14
149
92
100
21
107
144
42
87
99
20
142
80
103
157
51
73
108
54
70
139
162
45
158
81
65
163
94
35
140
151
154
6
161
150
147
146
86
145
28
141
24
11
101
10
122
15
16
102
38
96
118
46
58
66
40
115
9
124
36
17
82
111
23
69
105
136
78
47
13
67
89
44
133
5
63
68
61
129
25
30
138
52
12
88
53
50
125
56
4
7
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.28
32 0.28
4 -0.56
5 -0.56
53 0.4
54 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.4
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 3 16 17 18 19 21 rings
6 4 22 25 26 28 29 rings
6 5 20 23 24 27 30 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000276B400000001
> <PUBCHEM_MMFF94_ENERGY>
99.418
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.32
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335138734706860344
10319926 262 17894353263210366107
11524674 6 17988928890072446183
11578080 2 15793395372794624847
11719270 70 18342739585464812559
12128747 34 17676766461804073235
12236239 1 16917350312271131349
12403259 118 17967250909828333860
12422481 6 18113339695516371389
12788726 201 16917078750300506408
13533116 47 18340769248370449786
13782708 43 18259707791644864683
14790565 3 18272373048662760552
15183329 4 15646771206130715344
15799311 1 14273459145746256496
17844677 252 18113061540571037588
17913733 40 18343304738862836399
20197701 30 18409726240491466638
21033648 29 18271227383311537072
21130935 74 18411987953158685091
21236236 1 18059288889607187159
21279426 13 18263361395885279054
21315764 268 18335701675748872925
21521721 280 18131353020273408120
21859007 373 18189324685328847364
22224240 67 18202569497165859403
23559900 14 17975970965045088099
249057 3 18202283598768459934
4073 2 17822580507499010330
4144715 1 18115032891904825907
4340502 62 17894632543480271226
5104073 3 18262518091657022033
6086070 43 16773512300200042506
6669772 16 17917999338929861518
9995097 60 18335699416848743582
> <PUBCHEM_SHAPE_MULTIPOLES>
591.08
17.99
3.28
1.38
2.64
0.94
0.1
-5.58
-5.84
0.2
1.36
-1.54
0.13
2.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
1221.889
> <PUBCHEM_SHAPE_VOLUME>
329.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$