439249
-OEChem-10201916123D
51 52 0 1 0 0 0 0 0999 V2000
-3.6419 1.1046 1.4232 P 0 0 1 0 0 0 0 0 0 0 0 0
-3.4896 -0.6792 -0.9117 P 0 0 1 0 0 0 0 0 0 0 0 0
1.1373 2.5177 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 4.0363 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 1.9280 -2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4521 2.0691 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 -0.2968 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 1.4085 -1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 0.7649 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 1.6636 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -2.1259 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 -1.0176 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 0.3635 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 -4.4458 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -5.1461 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 0.9297 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -0.4600 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 -2.3742 1.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 2.7292 -1.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0087 1.7512 -1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2074 2.7461 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9549 2.0723 -0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1026 1.6510 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 0.0650 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 0.6612 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -1.0190 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -1.2652 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 -2.2053 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -3.6499 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5753 -3.7768 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 2.4598 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 0.7238 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 3.7244 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 2.8859 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 0.7006 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 1.4843 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 4.6341 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 1.3297 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 0.2703 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 -1.7020 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 0.2926 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -2.5815 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -3.0183 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -1.5627 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 -1.8361 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -4.0610 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -3.4467 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 -3.1952 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 -1.6704 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -4.0946 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -5.1945 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
8 25 2 0 0 0 0
9 41 1 0 0 0 0
11 28 1 0 0 0 0
12 49 1 0 0 0 0
14 29 1 0 0 0 0
14 50 1 0 0 0 0
15 30 1 0 0 0 0
15 51 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 25 1 0 0 0 0
17 27 2 0 0 0 0
18 27 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439249
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
42
27
20
77
11
54
64
62
94
122
63
88
107
112
28
76
79
97
99
41
72
26
40
25
120
52
59
15
104
110
55
71
98
70
61
44
6
53
118
50
68
23
35
47
109
8
83
116
90
19
119
36
17
85
32
38
24
86
102
49
95
66
92
2
91
39
115
46
121
114
65
106
43
9
84
45
93
100
22
30
18
74
58
4
89
21
108
87
29
48
80
111
96
56
12
78
105
117
67
16
82
31
5
57
13
3
113
37
33
81
51
10
101
7
73
75
60
34
69
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.51
10 -0.7
11 -0.55
12 -0.77
13 -0.7
14 -0.68
15 -0.68
16 -0.47
17 -0.66
18 -0.85
19 0.28
2 1.51
20 0.28
21 0.28
22 0.58
23 0.28
24 -0.04
25 0.84
26 -0.14
27 0.49
28 0.28
29 0.28
3 -0.56
30 0.28
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.15
41 0.5
42 0.4
43 0.4
49 0.5
5 -0.68
50 0.4
51 0.4
6 -0.55
7 -0.54
8 -0.57
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 17 donor
1 18 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
5 3 19 20 21 22 rings
6 16 17 24 25 26 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0006B3D100000001
> <PUBCHEM_MMFF94_ENERGY>
36.1306
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.449
> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17775007842926072966
12422481 6 18050008792018607242
12633257 1 17917430887022846752
12788726 201 17557441052594421321
13122387 1 18411695469895775822
14840074 17 18334586702428455848
15297060 5 18130796654832354138
16067690 210 15266214709677673747
16120349 306 18271516507645834939
19930381 70 15386110667360046253
20600515 1 18200604695203283412
20764821 26 17835231256186393542
20775530 9 17906444785786469295
3027735 51 17980452621525742549
46194498 28 15936989555351569277
6287921 2 17983581801395892075
7064713 232 18130504119903055281
> <PUBCHEM_SHAPE_MULTIPOLES>
533.84
8.79
5.6
1.97
0.52
6.14
-0.24
0.93
-2.44
-0.03
1.8
-0.74
-0.93
-2.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.278
> <PUBCHEM_SHAPE_VOLUME>
316.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$