181919
-OEChem-09042100433D
33 32 0 0 0 0 0 0 0999 V2000
0.0203 -0.5995 1.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.2059 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 -1.7854 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -0.8280 -0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 0.6962 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -0.0094 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 1.9376 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -1.1543 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 2.6894 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -0.3068 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 -1.8028 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 3.8932 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -1.7901 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -1.1461 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 1.0291 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 -0.3885 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 0.7306 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 2.6174 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 1.6529 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 -1.9227 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -0.7762 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 3.0273 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 2.0335 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -1.0764 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -2.2203 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 -2.6159 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 4.4214 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 4.5962 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 3.5849 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 -0.5180 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 -2.4092 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -2.4089 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 0.6012 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
181919
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
70
66
38
8
2
43
27
34
48
45
35
79
20
36
51
67
77
15
12
76
41
73
53
65
37
32
33
62
63
64
72
46
57
26
71
47
80
56
3
10
74
31
28
54
9
58
22
75
52
69
49
11
78
42
25
18
55
61
68
6
24
50
7
16
60
39
23
30
29
17
40
13
59
5
19
4
21
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.57
13 0.36
14 0.66
2 -0.65
3 -0.57
30 0.37
33 0.5
4 -0.73
5 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 14 anion
5 5 6 7 8 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0002C69F00000001
> <PUBCHEM_MMFF94_ENERGY>
10.9018
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655
> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18341054004126856582
11833330 49 18336259042703706232
13052359 8 17977097959915045716
14178000 15 18341048639628573829
14648413 74 17976819019016441115
14817 1 15983171113776204737
15906896 17 17900560985760032456
17041 50 18336250332514908711
18721546 61 18117847603054150160
20339313 130 18339924925680762819
20559304 39 18123185968282808009
20671657 1 17980768460572795829
20671657 53 18342183309647644894
20711985 344 18264766571766864234
20711985 365 18339362946911832668
21041028 32 18263662743797254065
21296965 67 18412261744417212446
21524375 3 17395588190583399736
23402539 116 18200867379929604503
23419403 2 17273388661192235944
23526113 38 18041842955603835986
23530152 11 17401764125320355476
23558518 356 18261679152001675480
2748010 2 18339622525771163573
3250762 1 17467641828539756074
4175511 71 18410578426448412993
68521 5 18339082592789743476
6992083 37 18272103685873327627
7364860 26 18051972824712772236
81228 2 18334298622108652864
> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.52
3.59
0.93
2.58
4.24
0.3
-5.23
-1.16
-2.35
-0.5
0.14
-0.08
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
497.827
> <PUBCHEM_SHAPE_VOLUME>
165.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$