4293571
-OEChem-10012104143D
45 44 0 1 0 0 0 0 0999 V2000
-0.7324 -0.8067 2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 2.9772 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 2.3172 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -0.2226 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -3.3720 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -0.5533 -1.3930 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4998 1.0457 -1.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 0.8973 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4426 1.1510 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 -2.0883 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6632 -1.8820 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 0.0036 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -0.5518 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 0.3132 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -0.9886 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -0.4150 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 -0.8576 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 2.1055 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 0.9271 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.7008 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 1.3586 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 2.0621 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -2.0639 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 -2.7053 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -1.9338 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 -0.2223 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -0.9006 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 0.2858 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -0.4851 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -0.4030 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 0.5778 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 1.1947 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -0.5076 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -1.2361 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3013 -1.7418 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -1.1094 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.7497 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 1.0208 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 -3.5091 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -4.1288 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4490 0.2534 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6442 -1.3324 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 1.9218 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 0.3011 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 3.7692 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
4293571
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
71
78
44
57
27
86
41
4
49
34
13
105
16
80
33
17
72
98
79
81
100
43
40
60
30
58
104
85
61
59
5
46
48
39
82
3
38
45
75
102
69
92
11
62
63
95
84
99
93
50
31
21
12
66
88
74
35
26
64
65
54
55
6
8
91
23
19
25
87
53
103
76
52
7
10
68
29
9
42
24
96
97
67
15
18
94
51
56
47
2
70
32
73
83
77
28
90
101
22
20
14
36
37
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.33
15 0.57
17 0.27
18 0.66
19 0.27
2 -0.65
3 -0.57
30 0.37
39 0.36
4 -0.73
40 0.36
41 0.36
42 0.36
43 0.36
44 0.36
45 0.5
5 -0.99
6 -0.99
7 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 2 3 18 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
2
> <PUBCHEM_CONFORMER_ID>
004183C300000001
> <PUBCHEM_MMFF94_ENERGY>
7.5517
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881
> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17167866369611039995
12788726 201 18341331076930945882
12954195 1 18270683047772639621
13544592 145 18341328989402766392
13964095 4 18187650198039427750
14178342 30 10518893096041065723
14251740 79 18411140203606990612
14251752 14 18187081737452970334
14508225 48 18343025488932873296
15052358 14 18411135831361646183
15099037 51 18410291436433176447
15183329 4 18411981330028470190
16752209 62 18335699408559509136
17834072 8 18410854360642979551
17980427 23 16557924427500569992
21279426 13 18411695508513265925
22079108 93 11674881099985949102
22224240 67 11530485536476866733
23402539 116 17988652869266052617
23559900 14 18339923831318787608
2637199 183 18186790401426377459
266924 87 18196094348071066198
3004659 81 18334013909100939422
3009799 131 18131627898491620544
3084891 72 18411131437736975659
3084891 8 18268427945239464407
5283173 99 18408601479025608396
59682541 35 9006762198969178631
621550 34 16900742511024208739
> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
12.85
2.79
1.3
7.06
0.15
-0.31
0.18
9.73
-1.25
-0.99
-0.07
-0.2
1.36
> <PUBCHEM_SHAPE_SELFOVERLAP>
666.293
> <PUBCHEM_SHAPE_VOLUME>
218.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$