24798681
-OEChem-10081917123D
34 34 0 1 0 0 0 0 0999 V2000
0.3464 -1.5838 -0.6653 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -1.1316 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5247 2.2583 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 0.5301 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -1.4976 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 1.9576 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 0.2811 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -1.2210 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -0.0441 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6052 1.2240 0.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0145 0.7203 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7233 -0.6237 0.9816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4147 -0.0508 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 -1.2505 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 -0.3200 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 0.0210 -0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2858 0.7306 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -0.1894 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 1.5788 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 1.3826 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 -0.4873 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 0.0051 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 0.8102 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 2.9871 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -0.2602 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 -2.2206 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 -0.8527 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2401 0.6211 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -0.7769 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 -2.1557 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 0.6523 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 -0.9988 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 -1.7407 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 2.4140 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
24798681
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
116
30
138
85
33
69
70
77
95
9
96
4
103
119
56
67
6
24
27
31
101
37
111
89
142
25
66
62
91
50
23
15
113
40
12
128
8
65
68
52
76
134
28
121
29
125
44
32
122
114
7
129
146
109
42
34
105
86
80
144
83
61
1
60
107
137
10
2
97
98
102
16
21
39
127
100
123
99
72
131
57
112
74
5
46
20
75
48
59
22
54
26
63
115
126
18
120
55
93
47
143
104
14
58
92
108
140
78
64
19
87
139
73
79
41
45
43
90
82
118
53
11
51
84
71
36
130
38
145
106
124
141
132
94
88
81
110
133
49
17
35
117
135
13
136
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.46
10 0.28
11 0.28
12 0.56
13 0.23
14 0.23
16 0.33
17 0.66
2 -0.56
24 0.4
25 0.4
3 -0.68
30 0.4
32 0.36
33 0.36
34 0.5
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.99
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
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 cation
1 8 donor
3 6 7 17 anion
4 1 13 14 15 hydrophobe
5 2 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
017A65D900000003
> <PUBCHEM_MMFF94_ENERGY>
34.3191
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.166
> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16660370293852534398
11128504 68 15554444106723981570
11132069 177 18335425664123153871
12403259 415 18343587326425772988
12596602 18 17240766220237448904
12616971 3 16271930385154024086
13081056 2 18343305859817340390
13237642 15 18411707603278386563
13533116 47 17896313623940037979
13675066 3 18411704283463754646
17349148 13 16950290623676672139
17834072 33 16200425888382710015
18186145 218 17847067675153047086
19433438 28 18411422799886468698
19489759 90 17821445755495699975
20645477 56 18201997755097631758
20645477 70 17274829008956536406
212847 35 18412549799848082886
21652331 79 18341895203441824188
21728266 224 17313384582322206147
22646028 1 16008749121434325698
22854114 59 18343586247998591478
23402539 116 17967534579928776559
23557571 272 18262249806714670949
23559900 14 18188781526268324990
351380 180 18412823577657972924
4047638 21 17703794734664716734
5104073 3 18338242548710774067
5281201 14 17346046567336090796
543368 44 14764051415595597554
573450 72 17095240315408127633
633830 44 16702034036429693150
> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
12.12
1.76
1.1
3.74
0.37
0.13
1.04
2.05
-0.13
-0.09
0.33
0.07
1.52
> <PUBCHEM_SHAPE_SELFOVERLAP>
609.164
> <PUBCHEM_SHAPE_VOLUME>
190.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$