15818
-OEChem-09232115533D
53 56 0 1 0 0 0 0 0999 V2000
-5.1541 -1.1049 -0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 0.0442 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -0.4380 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5992 0.7888 0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9886 0.7264 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7006 -0.4224 0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7547 -0.5618 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3443 0.9425 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5219 -1.7780 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 -1.7567 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.1123 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 1.8354 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -0.2745 -0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5474 2.1430 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -1.5545 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 1.2157 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 1.0438 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -0.6290 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -0.7602 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 -1.4697 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -0.1025 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3277 -0.3251 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 0.7404 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 0.7418 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 1.0075 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -2.0467 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 -2.5874 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -1.7096 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -2.6998 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 2.9511 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 2.2762 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 2.7383 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 2.1172 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -0.4103 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 3.0759 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 2.1679 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.5221 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1879 -2.5383 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 1.3593 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 1.6985 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 1.9985 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 1.0545 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -1.6298 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -0.5336 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.0906 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -1.6996 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 -0.8068 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 0.0436 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -1.7026 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -2.2437 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 -0.0619 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 -0.8599 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1192 0.9074 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15818
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
2 -0.68
21 0.28
52 0.4
53 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
5 5 7 12 13 16 rings
6 3 4 5 7 9 10 rings
6 3 4 6 8 11 14 rings
6 6 8 15 17 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
00003DCA00000001
> <PUBCHEM_MMFF94_ENERGY>
75.1121
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894909655001882371
10498660 4 18336259050913663925
10759866 29 17823133432698042840
10967382 1 18411978074516911272
11132069 177 18341323474738643920
11471102 20 18412259558342045372
12011746 2 18408881832904500605
12236239 1 17967529052416460730
12403259 226 18341322392660450017
12403259 415 18272080604909255753
12788726 201 18194679263716637401
13134695 92 15554444128494276424
13140716 1 17906445880918461048
13221675 6 18408038528670669306
13224815 77 18040148522138380928
14790565 3 17980206279403625129
15099037 51 18411696561154533525
15163728 17 16083028717583535927
15196674 1 18411415094435558325
15309172 13 18343869917856753139
15536298 74 18271801362993720536
15848702 151 17489598835248873014
1601671 61 18410573942302336340
16752209 62 18339633452136173217
16945 1 18265897049734213400
17349148 13 17489870448949042863
17804303 29 18413670218765096181
18186145 218 18060425724458021330
19591789 44 18339075986761127718
19862831 5 18334857203700311276
200 152 17989202651139712441
20645477 70 18338792420135305020
20871999 31 18408888420941194782
21267235 1 18412269436482268958
21452121 103 18200297927644058904
221357 26 18412821387430529805
221490 88 18265054806631565659
23175994 123 17060341824769013048
23402539 116 18342450409806379998
23493267 7 18113620070965642747
23559900 14 18201147832419742728
2748010 2 18410002243479427497
2871803 45 18261105274996994152
296302 2 14923945656318336752
3004659 81 18261111812786837110
335352 9 18267863887041919716
34934 24 18411129256230867944
350125 39 18411702072062193965
4214541 1 18411697664866377797
4340502 62 16298393418089453697
474 4 17241054309484699924
4921388 177 16298398980214370969
4990 188 18202284684614074260
5104073 3 18411416189599342265
633830 44 17676207991949583406
69090 78 18343578564260082911
7364860 26 18199742712441473104
74978 22 18341325690736001203
7832392 63 18340762736608944868
9709674 26 18337105791131614835
9981440 41 17325769678908701160
> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.29
2.1
1.09
0.12
0.44
-0.29
-0.81
2.06
0.19
0
-0.33
-0.19
0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
890.647
> <PUBCHEM_SHAPE_VOLUME>
232.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$