16078
-OEChem-12262017443D
53 55 0 1 0 0 0 0 0999 V2000
-0.5787 -1.9919 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 2.6957 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 -0.9279 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1208 0.3156 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8900 -2.1827 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -1.0355 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 0.3922 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 0.1842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 1.5429 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 1.4881 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -0.7572 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4784 -3.4921 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 -2.3886 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 1.5706 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -0.7035 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 2.7258 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 0.4844 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 1.6193 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 0.5330 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 0.1832 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 0.1800 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8816 -0.1965 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3316 -0.2391 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -0.7687 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 0.2077 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -1.9361 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -1.1023 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 0.0339 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 0.2416 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 2.5337 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -3.3855 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -3.7904 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -4.3100 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 -3.3038 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -2.5009 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -1.5994 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 -1.6018 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 2.6890 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 2.8083 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 3.6379 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 2.5365 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 1.5317 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -0.1492 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 0.8995 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -0.8046 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 3.3882 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2111 1.1713 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0679 -0.5326 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7804 0.5287 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 -1.1779 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4722 -0.9806 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9839 -0.5086 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6519 0.7361 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 25 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 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
16078
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
2
4
3
7
8
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.28
11 0.08
14 0.08
15 -0.15
16 0.14
17 -0.14
18 -0.15
19 0.14
2 -0.53
30 0.15
37 0.15
4 0.28
41 0.15
46 0.45
5 0.28
7 -0.14
8 0.14
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 23 hydrophobe
3 5 12 13 hydrophobe
4 19 20 21 22 hydrophobe
6 1 3 4 5 7 11 rings
6 3 4 6 8 9 10 rings
6 7 11 14 15 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
9
> <PUBCHEM_CONFORMER_ID>
00003ECE00000001
> <PUBCHEM_MMFF94_ENERGY>
60.7777
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.642
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339924806171102705
10382601 240 18048040671259510633
10411042 1 18049443948729322315
10493431 412 18338516344554984201
10730089 173 18334013874440565932
10835480 77 18202277035968949360
11036077 3 18411421670394297057
11524674 6 17275099527418953630
12011746 2 18336536179836846437
12236239 1 17603303739767393064
12390115 104 18270967847644556561
12553582 1 18188753037897430376
12643181 29 18341892975166310846
13140716 1 18264760133252392913
13288520 33 18411701010766986748
13583140 156 15911906448163276298
13914758 101 14548747161958230154
14251752 14 18408886231404717962
14617045 38 18412829071243300558
14790565 3 18193840344755048457
14856354 85 16443358575671451651
15042514 8 18193839469489042379
15183329 4 18408036304458040506
15230672 131 18337954472976587790
15927050 60 18411416177095358427
16945 1 18335988674812882451
17093844 174 18273210920189873138
17492 89 17978228592760089778
17804303 29 18340201994142308193
19141452 34 18201999979727277718
19591789 44 18121495748270077939
20681677 155 18410007732753327432
21033648 29 17774988120435619441
21236236 1 18411980277750718648
21267235 1 18335986466941132195
21279426 13 18198909102027632254
21781055 127 17772781358050478273
23035841 295 18335137584109136624
23402539 116 18341888597697746596
23557571 272 18342462551831867566
23559900 14 18272363214037070088
2748010 2 18265048029938174023
293599 30 18338796715176564465
3004659 81 18334858329989337400
335352 9 18408600383887400349
34934 24 18334853879300769874
350125 39 18409447003841680561
4073 2 18262238932696286386
437815 12 17847063281586398968
484989 97 18191013712016142463
5104073 3 18337379561169391800
5265222 85 18270405022524488798
559249 180 18412544306152485390
59755656 215 18271528607417779894
6328613 192 18408888460124116068
7226269 152 18059859432677601073
> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
14.6
2.92
0.92
33.68
1.08
0.12
-2.36
1.41
-4.78
0.15
0.21
0.22
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
968.897
> <PUBCHEM_SHAPE_VOLUME>
260.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$