57449
-OEChem-09032120393D
24 23 0 1 0 0 0 0 0999 V2000
-2.2075 1.6185 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 0.6972 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -1.7600 0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.3714 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -0.2591 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -0.6468 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -0.1237 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -0.7206 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1892 0.2388 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 0.5844 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -1.0120 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 0.6921 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -1.6128 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.0867 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 0.6466 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -1.0686 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -0.9665 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -0.5330 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 1.1854 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -1.5447 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.6473 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -0.5131 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 0.5614 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 2.4441 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
57449
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
13
11
31
39
14
60
63
52
59
40
23
53
71
67
41
70
36
38
61
3
22
56
37
65
19
62
29
18
6
7
33
15
42
64
68
8
45
2
35
48
16
27
50
34
26
66
58
24
4
54
21
30
47
46
51
5
57
25
28
44
49
12
17
43
20
32
55
9
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.99
4 -0.99
8 0.33
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000E06900000001
> <PUBCHEM_MMFF94_ENERGY>
0.7402
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58
> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10735865158725924641
124424 183 18131060512047966050
12897270 3 11095876051636763406
12932764 1 18187362125797530832
13024252 1 16660358195325319863
14390081 3 17632576037269106098
20211469 26 15430322463920647035
20645464 45 18343588421099166558
20653085 51 15983996817091189515
23402539 116 18341603871947965695
23500284 214 18060147500613298457
3248919 1 18334573572892838870
> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.13
1.26
0.98
7.25
0.08
-0.03
-1.62
-0.95
-1.16
-0.01
-0.42
-0.06
0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
338.013
> <PUBCHEM_SHAPE_VOLUME>
116.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$