53481411
-OEChem-10181913163D
73 76 0 1 0 0 0 0 0999 V2000
-3.5467 2.4950 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4504 -1.4542 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 -2.7950 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0515 -2.2597 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 0.8343 -0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6275 1.6886 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8964 0.8523 -0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2061 -0.2077 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5910 1.9248 0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2713 -0.2181 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 2.6908 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -1.0855 -0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9512 -1.0628 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 2.8572 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 1.7222 -1.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8114 1.4313 0.9756 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2003 0.1490 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 -0.1924 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 0.8581 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -1.8529 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2122 -2.1125 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 0.8945 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 2.5540 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 -2.4572 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -0.3092 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2973 -1.3970 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 0.8582 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3442 0.3357 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 -1.1154 -0.8775 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2082 -1.5256 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 -2.1009 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 2.2740 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 0.3048 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 0.3432 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 2.5285 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -0.8971 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 0.2603 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 3.6520 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 2.3343 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 -1.7495 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 -1.6824 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 2.5770 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 3.9003 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 2.4222 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 0.6203 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 -0.6300 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -0.3515 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 0.8679 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 1.5011 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 0.3598 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 -2.6549 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -1.1666 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 -2.9053 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -1.6474 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 -2.6043 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 1.4979 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 -0.1230 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 3.4174 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 2.2162 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 2.8997 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 -2.8863 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -3.2532 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 0.3512 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 3.0560 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 1.8709 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 0.2569 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.4269 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3652 0.9954 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -1.1861 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1766 -0.8768 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 -2.5580 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2135 -1.4680 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9667 -3.4214 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 64 1 0 0 0 0
2 26 2 0 0 0 0
3 31 1 0 0 0 0
3 73 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481411
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
141
81
43
85
67
54
74
125
132
20
151
160
44
70
14
137
80
61
46
18
38
134
35
95
148
90
104
42
138
58
83
122
9
52
155
79
116
109
65
32
37
159
33
98
68
108
158
73
120
59
7
153
84
6
93
41
121
111
154
56
86
106
57
136
25
31
157
94
51
17
55
13
23
75
39
26
105
156
87
16
112
97
2
50
107
114
66
45
135
40
99
103
89
100
19
3
64
29
127
11
88
36
47
150
118
131
128
21
126
78
34
82
76
27
119
10
115
15
71
144
53
30
22
102
24
133
110
49
129
77
113
96
28
117
149
63
124
48
140
12
60
146
4
101
92
147
123
62
139
69
91
5
130
142
8
143
145
152
72
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.14
15 0.28
18 -0.28
19 0.14
2 -0.57
24 0.06
25 -0.14
26 0.49
29 0.06
3 -0.65
31 0.66
4 -0.57
63 0.15
64 0.4
73 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
3 3 4 31 anion
5 16 22 27 28 29 hydrophobe
5 5 6 9 11 14 rings
6 12 18 20 24 25 26 rings
6 5 6 7 8 10 13 rings
6 7 8 12 15 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
5
> <PUBCHEM_CONFORMER_ID>
03300FC300000001
> <PUBCHEM_MMFF94_ENERGY>
93.8239
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.224
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11743834785393832054
117089 54 17607541416421741123
12166972 35 18113343020174843548
12236239 1 16153695540316974917
12422481 6 16988565693250291876
12616971 3 16630525175935085588
12760667 363 18130785638230423484
13533116 47 18059293266463399512
13673619 4 18411983555375560236
13685833 64 18412547621856590882
13690498 29 18187361017205442918
13757389 114 15596120373421507780
13782708 43 18411131467616805406
14294032 229 17313656029020189061
14341114 176 18341047535970061697
14347332 77 18335416829776326460
14840074 17 17489867124908431734
14955137 171 18337675333955112353
15064986 96 17988379134749467175
15131766 46 16770406274067199489
15183329 4 17095249111970804718
15352257 5 18334577945016740514
17980427 23 12031778171767626112
18335252 98 18334015034287600632
21033650 10 16878502319846198285
21130935 74 17987517194499142011
21150785 3 16081090402589146078
21267235 1 17968380152057956699
21279426 13 18339070510820477508
21682296 61 18343866632122070423
21781051 124 17532107140496187371
22223350 30 17415550175887954867
2303208 19 18408600383470967384
23522609 53 18122939565851820300
23559900 14 18335974346306500732
23569943 247 18131348570693532127
25269216 80 17168156640828107910
3004659 81 18187078418060370514
3383291 50 18413384328778867866
34797466 226 17531809185719438196
394071 54 17060043888248157048
4107672 100 17603581877317307573
439807 62 18259987055030110834
463206 1 18340764957450597550
465052 167 18202003235802825748
5104073 3 18059852849088796472
5109719 28 17702366533997098824
563151 40 17823982234458871217
59755656 215 18259981587193851787
8863177 126 18411417358126117786
> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
18.57
3.24
1.5
13.33
0.35
-0.23
-15.35
0.41
1.58
0.9
0.19
-0.02
2.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
1287.195
> <PUBCHEM_SHAPE_VOLUME>
344.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$