440850
-OEChem-09032120483D
20 19 0 0 0 0 0 0 0999 V2000
2.3650 0.5358 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -0.1514 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 0.1264 -0.7748 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 0.7887 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 1.1994 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -0.3508 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -0.1167 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -0.7151 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -1.3164 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 0.4874 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 1.6614 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 2.0429 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 1.5226 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 -0.0726 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -1.2556 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -0.4878 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 -1.5508 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 -1.3302 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 -2.2279 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.2764 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 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
9 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440850
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
41
29
19
42
24
17
35
34
9
22
12
7
13
33
14
32
27
8
5
15
20
23
16
39
25
38
18
4
30
40
10
6
26
3
37
21
31
28
2
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.37
17 0.06
2 -0.57
3 -0.73
5 0.3
6 0.06
7 0.57
8 0.45
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0006BA1200000001
> <PUBCHEM_MMFF94_ENERGY>
3.4532
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 13840273588757136534
12932764 1 17988918981171112636
14390081 3 10879996860866293295
15310529 11 14995996649023335135
177051 138 18410576210308786703
20281407 28 18334011696506901663
20653085 51 10809613762860401599
20711985 344 17606105200220176309
21028194 46 12031790283459186853
21293036 1 16226057686396272326
> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
5.62
1.16
0.97
1.49
0.02
-0.14
-2.34
-1.2
-0.37
0.13
-0.06
0.08
0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
307.913
> <PUBCHEM_SHAPE_VOLUME>
106.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$