5281555
-OEChem-12292200163D
55 56 0 1 0 0 0 0 0999 V2000
1.0128 0.5175 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 2.0933 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3323 -0.2433 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.9248 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 2.1102 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 0.1523 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 0.6798 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2960 0.1070 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0491 -1.1481 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 1.1483 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 -0.0550 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 1.0241 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 0.0213 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 1.3298 -1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3848 0.9106 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 2.2404 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 0.4760 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -0.8435 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 0.6665 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 1.7114 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 -0.4716 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 0.0434 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 -0.7077 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4556 -0.9646 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 -1.9934 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 -2.7989 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 -4.0809 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 1.7573 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -0.8681 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -1.9167 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 -1.0156 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 -1.5483 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 1.2898 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 2.1343 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 0.8025 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -0.7204 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 1.9161 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 1.7164 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 0.3326 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 1.3725 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 3.2766 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 2.1839 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.0536 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -0.9156 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -1.2814 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 -0.5798 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 0.8379 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 -0.1668 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3508 -1.1045 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3558 -0.3748 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -1.9290 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -2.4562 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -2.3738 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -4.6418 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -4.5962 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281555
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
20
71
61
81
78
67
23
109
102
7
84
15
92
45
63
89
98
10
95
40
106
99
21
57
65
87
30
8
93
18
50
62
48
105
14
64
96
103
38
16
54
33
58
100
77
3
73
25
31
52
19
69
22
66
70
24
80
75
97
34
59
85
53
108
72
94
9
51
74
101
36
79
28
35
44
107
68
12
46
104
47
26
49
32
5
91
37
56
17
83
11
2
43
4
29
6
88
39
76
13
82
42
27
55
60
90
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 0.09
11 -0.19
12 0.72
13 -0.12
14 0.42
15 0.14
16 0.06
17 -0.28
18 0.71
19 -0.12
2 -0.57
20 0.49
21 0.14
22 0.28
23 -0.29
24 0.28
25 -0.15
26 -0.15
27 -0.3
28 0.1
29 0.1
3 -0.43
36 0.15
4 -0.57
48 0.15
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.19
7 -0.06
8 -0.1
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 27 hydrophobe
1 4 acceptor
1 5 acceptor
3 6 9 10 hydrophobe
5 14 16 17 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0050971300000001
> <PUBCHEM_MMFF94_ENERGY>
45.7567
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16200145517270623216
11719270 70 17561366175471057023
11991303 11 14345797193175675667
12596602 18 17561077008803894426
13533116 47 18411420592378773882
1361 2 18335138653003041218
13617811 41 15140960629942764422
13782708 43 18409449159012819359
13914758 101 18409167680511729569
14211702 104 18261965145110298355
14251740 57 18198909111451705270
14251764 75 10735000977300172434
14347332 77 18336263436149171533
146900 427 12103846743747016198
15119646 104 18409731733849798095
15183329 4 18333455343765691219
15475509 35 18340759378445692666
15510800 12 17822582582359182770
1768 124 18411696582540394246
21344244 78 17274819139032084528
21521721 280 11095884878385563205
21781051 124 15864651521882459617
2215653 11 17458345242840875248
23559900 14 17167874087951541700
23569943 247 18115585920874671443
2747138 104 13326579613852425383
29717793 49 17022905657251153500
3004659 81 17917439743123864220
3711267 37 11891328721769548095
3886686 26 16836582163632261850
397830 11 11167644539316582341
404807 14 17691974760595369115
4073 2 18266742574228811586
4340502 62 16630529543995577292
5104073 3 15338295445152053675
59682541 35 13542462094852622655
59682541 52 18187364324372679254
59755656 215 16805315583532915371
8988823 20 18343582966923373012
> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
19.53
2.76
1.65
26.42
2.37
0.05
10.8
-0.78
-5.31
0.31
-0.4
-0.21
-1.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.172
> <PUBCHEM_SHAPE_VOLUME>
305.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$