53481513
-OEChem-09042100383D
59 58 0 1 0 0 0 0 0999 V2000
1.5357 4.1960 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 4.5286 1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 2.3636 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 -3.7845 -0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 -2.0694 -1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.4869 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 1.3882 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 2.7980 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 2.6497 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 3.4082 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 2.0079 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 3.6317 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -1.9897 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.8769 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3501 1.8360 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -3.1835 -0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3886 -0.6473 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 0.6540 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 0.3288 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 -1.3895 -0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2314 -4.1973 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 -2.3946 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 1.4207 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -4.2346 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 -2.3571 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 -3.2686 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -3.3051 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 3.4300 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 1.8152 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 3.6348 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 2.0335 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.7530 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 4.3676 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 2.6576 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 1.0745 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -2.3576 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -1.5423 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 -1.2958 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 -0.5320 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 2.7271 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -2.8089 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 -1.2805 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -0.5004 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9499 0.6184 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 0.7579 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 0.0035 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -0.6543 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 -4.9541 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 4.3366 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 4.6684 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 2.5203 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -3.1898 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -5.0176 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -4.5378 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -1.5574 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -2.4633 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 -2.4841 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -4.1000 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 3.2050 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 20 1 0 0 0 0
5 57 1 0 0 0 0
6 23 1 0 0 0 0
6 59 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 58 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481513
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
97
119
115
87
148
135
150
158
18
133
50
129
146
34
111
73
48
144
128
41
75
38
25
95
117
20
29
44
27
68
94
113
114
31
69
138
59
9
152
13
104
139
91
22
164
70
83
149
7
151
155
143
159
137
110
66
156
46
101
53
134
67
65
121
47
116
163
154
79
126
141
145
147
86
54
161
92
36
10
49
51
109
160
45
19
125
84
120
60
123
112
88
56
55
63
39
82
80
81
40
136
132
76
14
106
43
90
105
64
71
89
52
78
127
30
37
33
77
93
108
100
62
11
26
17
142
162
124
61
153
99
57
21
157
98
16
42
131
4
72
35
15
12
103
107
74
130
58
8
1
122
3
118
102
140
96
85
24
23
28
32
2
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
11 0.14
12 0.84
15 -0.29
16 0.42
17 0.14
18 -0.29
19 0.06
2 -0.68
20 0.42
21 -0.29
22 -0.29
23 0.66
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.68
4 -0.68
40 0.15
44 0.15
48 0.15
49 0.4
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.4
58 0.15
59 0.5
6 -0.65
7 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
5 8 9 10 11 15 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0330102900000005
> <PUBCHEM_MMFF94_ENERGY>
17.859
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.346
> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 16 18191892182940793596
10439779 11 18193546994816055362
13561361 72 18193268594629525882
1361 2 18408890611628152320
14429114 114 18411696582423953491
15001296 14 18263081011783055187
15320467 1 18266177416667293019
17627616 140 18335984168933058227
21734292 116 18338233735358903643
3246872 21 18411695495855158767
325973 47 17617940669856872746
373842 8 18337110072823794267
45266715 3 17336716369635134557
54131252 217 11969637279750288353
> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
14.08
7.98
0.96
1.72
0.96
0.13
1.02
1.25
-4.3
-0.26
-0.12
0.1
-0.93
> <PUBCHEM_SHAPE_SELFOVERLAP>
987.973
> <PUBCHEM_SHAPE_VOLUME>
309.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$