5283138
-OEChem-09032120333D
54 54 0 1 0 0 0 0 0999 V2000
-3.2904 -1.1399 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 1.3161 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 -1.1795 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -4.5780 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 1.8954 2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 2.5065 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 0.7510 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1696 1.4529 -0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1001 -0.7841 0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4433 0.9252 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 1.2049 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -0.6023 0.2288 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9744 -1.5180 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 2.6811 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 -2.4524 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 -3.1873 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2291 -3.0446 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -1.5876 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 3.4130 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -1.4388 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 0.0099 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 2.8388 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6928 0.1026 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 2.4152 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 1.0660 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 2.5291 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -1.1332 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 1.3012 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 1.3045 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 0.7117 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 0.8454 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 -0.8784 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7641 -1.2666 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 1.8121 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 3.2103 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -2.7119 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 -2.8550 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -3.5394 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -3.5937 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -2.0189 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 -1.1182 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -1.0264 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 4.4811 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -1.8668 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -2.0295 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 0.4332 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.6050 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -4.6769 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 3.6044 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 1.9747 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -0.4637 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5362 -0.2902 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 1.1459 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 1.6114 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 24 1 0 0 0 0
5 54 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5283138
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
170
52
97
146
15
77
89
123
53
31
126
10
82
148
164
95
64
92
122
39
79
106
167
67
134
99
113
4
136
60
72
141
49
168
124
85
29
61
35
160
76
121
109
93
50
87
45
25
140
131
96
112
152
125
158
56
132
20
94
155
137
115
81
57
80
165
107
7
47
78
114
157
90
42
46
153
101
48
127
40
55
103
138
65
33
116
111
156
144
71
44
142
38
169
108
74
68
34
86
66
88
139
12
30
105
54
163
19
26
135
133
75
36
118
130
98
2
17
91
13
166
145
69
119
70
21
120
63
6
128
100
161
84
23
41
129
150
104
28
117
18
22
73
5
14
27
143
151
59
32
58
11
83
102
154
24
3
147
16
37
51
149
43
162
110
8
62
9
159
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
11 0.14
12 0.56
13 -0.29
14 -0.29
15 -0.29
16 0.42
19 -0.29
2 -0.68
22 0.2
24 0.66
3 -0.68
33 0.15
34 0.4
35 0.15
36 0.15
4 -0.68
40 0.4
43 0.15
48 0.4
5 -0.65
54 0.5
6 -0.57
8 0.28
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 24 anion
4 17 18 20 21 hydrophobe
6 1 7 8 9 10 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00509D4200000001
> <PUBCHEM_MMFF94_ENERGY>
27.5349
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.069
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262526870765489990
11112241 14 17129847560231502720
114674 6 18341604971158705080
12769317 202 18336544928474718958
12788726 201 17554893169977160696
13402501 40 18412266177208531804
14114211 68 17900012385403422422
14787075 74 18336272266449029654
14931854 50 18338528443440577188
14932702 115 17834428926721411980
15006816 218 18338507655466794897
17093844 170 18340487889278955856
19591789 44 18409168852388759843
19930381 70 18410288086543139579
20642791 35 18342736269934358249
21141583 151 18270694060817470126
23352939 185 18271813354732055659
23557571 272 17408221587365141154
23559900 14 18335985362776334965
3014063 31 18340209600803617936
3524813 1 18407764746323322782
508706 21 18122624122568771294
532947 4 18340198695786493555
59755656 215 18335695062337695397
> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
9.16
4.9
1.47
1.23
1.48
-0.04
0.61
4.45
2.62
-1.94
1.09
-0.73
0.97
> <PUBCHEM_SHAPE_SELFOVERLAP>
897.901
> <PUBCHEM_SHAPE_VOLUME>
271
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$