159659
-OEChem-10012104043D
33 32 0 1 0 0 0 0 0999 V2000
3.2962 -0.9260 -1.3124 O 0 5 0 0 0 0 0 0 0 0 0 0
3.6844 -1.4935 0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 -0.1306 -0.0319 N 0 3 0 0 0 0 0 0 0 0 0 0
3.7681 1.6000 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -0.5544 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 0.4382 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 0.0335 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 1.2558 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 -0.0562 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 -1.1213 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 1.0262 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 0.6512 0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3109 -0.7228 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -1.5530 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -0.6281 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 1.4300 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 0.5455 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -0.0131 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 -0.9725 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 1.2471 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 2.0207 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 1.4472 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 0.8048 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -0.9926 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 0.0725 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 -0.7766 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 -2.1031 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 -1.1542 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 1.0569 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 2.0342 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.7037 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 2.5434 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 1.6145 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
M CHG 2 1 -1 3 1
M END
> <PUBCHEM_COMPOUND_CID>
159659
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
46
8
44
45
23
32
43
7
42
2
21
40
19
15
33
41
30
20
4
6
38
39
35
14
36
37
25
1
10
31
13
12
27
17
5
16
28
3
26
34
24
22
18
29
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
10 0.5
12 0.16
13 0.91
2 -0.9
3 -1.01
32 0.36
33 0.36
4 -0.99
5 0.5
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
3 1 2 13 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00026FAB00000009
> <PUBCHEM_MMFF94_ENERGY>
28.1293
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501
> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16877662353492532745
11987891 27 17346309414665014245
12616999 72 17988371446372151492
12932764 1 17095234835114358121
13296908 3 18334294288106544065
13675066 3 17632577132612464691
14123238 8 18188209904749078233
14251717 144 18202280290651884662
14252887 29 18060703871077820098
14325111 11 18411701001881828585
177051 138 17775288244292119254
17834072 33 17703793643626991932
17834072 8 18341614755125860333
17834074 16 18262241126638798851
18186145 218 18186239519655980545
190213 19 18187643622048760769
1986462 14 18040997337005169711
20279233 1 17894633690373318968
20281475 54 18333450928233349435
20645477 70 18410295800584302650
20671657 53 18334013882461015656
20828058 21 15719391733158459891
22485316 2 18409727378504539915
23402655 69 18272653437155202500
23557571 272 16877651379708894500
300161 21 17846773027015877729
42 15 18343305864106993971
522135 26 18260268538327224040
573450 72 17704067374608655099
581208 293 17846495924669237398
633830 44 18412267211757528167
77779 3 18410295817605669585
> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
9.92
1.38
1.03
1.62
0.08
0.37
-1.38
0.27
-0.67
-0.14
0.33
-0.17
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
454.501
> <PUBCHEM_SHAPE_VOLUME>
157
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$