24889972
-OEChem-12262200313D
58 58 0 1 0 0 0 0 0999 V2000
-0.4002 -1.7676 -1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 0.3149 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 3.7208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 -0.6351 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 5.0609 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -2.6308 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 0.1120 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -1.8827 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 1.6458 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -4.6713 -1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 -1.2152 2.3406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -3.4983 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -3.6743 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8095 -2.4729 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -0.6378 0.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3299 -2.3654 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -2.3488 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 2.8292 0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4928 0.4730 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -0.6767 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 3.2509 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 -1.3163 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 2.4131 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 3.9787 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7285 -1.4304 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 2.7976 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 1.2551 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 2.0241 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 0.4814 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 0.8661 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -3.1938 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -4.4674 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -4.0066 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -2.7617 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -1.4872 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 -0.4626 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 -3.3425 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -2.1068 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 2.6221 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 -2.3955 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 -1.1456 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.3351 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 3.2117 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 4.3011 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 1.7006 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 -1.5828 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -0.3389 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 -4.8256 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0043 -5.5651 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 3.6961 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 0.9468 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 -2.1125 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 -0.5498 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 2.3276 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 -0.4196 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 4.4896 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0055 -1.1365 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 -0.6532 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 22 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
24889972
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
5
14
42
18
36
23
24
28
10
16
37
40
22
38
17
2
30
33
31
19
45
41
4
32
20
9
43
25
6
27
21
8
29
15
44
11
3
12
39
13
35
26
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.99
11 -0.99
13 0.33
15 0.36
17 0.57
18 0.36
19 0.57
2 -0.57
20 0.06
21 0.14
22 0.27
23 -0.14
24 0.66
25 0.66
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.08
4 -0.65
40 0.37
45 0.37
48 0.36
49 0.36
5 -0.57
50 0.15
51 0.15
52 0.36
53 0.36
54 0.15
55 0.15
56 0.5
57 0.5
58 0.45
6 -0.57
7 -0.53
8 -0.73
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 3 5 24 anion
3 4 6 25 anion
6 23 26 27 28 29 30 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
8
> <PUBCHEM_CONFORMER_ID>
017BCA7400000001
> <PUBCHEM_MMFF94_ENERGY>
43.9318
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.319
> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17979079610464514525
11513181 2 18199194975473568718
12788726 201 18339370746330212756
133893 2 17169294583933758718
140371 6 18193270802717761679
14117953 113 18338227155363719327
14394314 77 18267016339702692793
15927050 60 17836668334741895861
19319366 153 17753904014684983948
20600515 1 17914316120693988747
21421861 104 18192174628084065025
23559900 14 17409660182445246137
3027735 51 18340220608778599453
3187 122 18118102706852685107
3298306 158 18044377368819541203
35225 105 17702077280269325474
463206 1 18192432102356413314
6287921 2 17331676847761446176
> <PUBCHEM_SHAPE_MULTIPOLES>
556.38
8.25
6.53
1.76
2.34
2.12
-0.31
-3
-1.24
1.72
-0.55
-1.97
-0.36
-2.83
> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.538
> <PUBCHEM_SHAPE_VOLUME>
322.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$