25203562
-OEChem-10201903353D
53 52 0 1 0 0 0 0 0999 V2000
-0.8736 -0.9441 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9956 -2.3269 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8963 -0.4491 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.5919 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -0.7944 -2.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 2.7277 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 -1.9497 -2.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 0.2332 1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 -1.5427 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -1.1287 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 4.2026 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 0.9871 0.8729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 0.7278 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 1.6114 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -0.5492 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9932 2.8494 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -2.5793 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 3.7482 -0.3582 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4676 -2.8076 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -1.3193 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2763 -1.6584 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -1.0865 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 2.9775 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1290 -1.4181 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -0.3579 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 -0.3121 0.4081 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7175 -1.4325 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 1.3418 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 0.4611 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 1.0175 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 1.9081 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 -0.3243 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 2.5290 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 3.4364 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 -3.4617 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 -2.5107 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 4.6239 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -3.0161 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -3.6994 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 -0.4214 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -2.1770 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -1.6080 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 4.7139 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 4.8645 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -0.4171 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9261 -2.6295 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 -1.3598 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 -1.4100 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -2.4106 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 1.7240 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 1.0359 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -0.8400 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 2.0885 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 22 1 0 0 0 0
2 46 1 0 0 0 0
3 22 2 0 0 0 0
4 23 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 52 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 41 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 26 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
25203562
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
64
75
49
57
45
21
51
24
55
116
33
5
71
103
109
102
50
17
85
38
107
106
4
115
11
66
81
91
43
10
2
16
113
65
53
12
62
31
92
13
42
108
86
27
69
105
63
29
76
26
47
80
34
77
40
89
6
101
100
61
36
14
84
111
39
82
18
59
23
52
67
22
35
9
94
8
60
28
44
104
56
30
99
117
74
46
73
110
41
93
25
96
88
72
68
32
98
15
20
37
19
97
90
112
79
83
95
48
70
87
7
114
3
54
78
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.73
11 -0.99
12 -0.99
15 0.36
18 0.33
19 0.06
2 -0.65
20 0.36
21 0.57
22 0.66
23 0.66
24 0.66
25 0.57
26 0.33
3 -0.57
4 -0.65
41 0.37
42 0.37
43 0.36
44 0.36
46 0.5
5 -0.65
50 0.36
51 0.36
52 0.5
53 0.5
6 -0.57
7 -0.57
8 -0.57
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 2 3 22 anion
3 4 6 23 anion
3 5 7 24 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0180936A00000001
> <PUBCHEM_MMFF94_ENERGY>
31.3526
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.456
> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262254218226345750
11646440 116 18335432261498888947
12166972 35 17385446535351045087
12422481 6 18201717379342249187
12596602 18 17168144550785171050
12633257 1 18336269053987357283
12788726 201 18263381268488383388
13402501 40 18411696582307844128
14081887 123 18265617567659309957
15840311 113 17272601360181514659
17980427 23 18057884838859431479
18336668 15 18040433334299666005
20600515 1 18187092783702810438
23402539 116 18411693301211623763
23419403 2 17970326308618169805
23557571 272 18340495452293948407
3052486 1 18116162077487964980
3524813 1 18201709652738314578
3680242 22 18260841388275273393
392239 28 18335985268138737704
469060 322 18262816063824773257
> <PUBCHEM_SHAPE_MULTIPOLES>
488.77
9.95
4.52
1.64
3.45
4.91
-1.07
-4.5
4.38
-2.19
-0.22
1
-0.46
0.72
> <PUBCHEM_SHAPE_SELFOVERLAP>
961.833
> <PUBCHEM_SHAPE_VOLUME>
288.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$