91477
-OEChem-09232116143D
72 75 0 1 0 0 0 0 0999 V2000
-6.8544 -2.4311 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 1.1660 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0769 0.6383 0.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4432 0.8191 0.8794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9907 0.0441 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2628 0.8877 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3058 0.3455 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 1.2733 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 0.1343 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2252 0.4150 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 1.3192 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 0.3122 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 1.5451 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5740 2.6747 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -0.2106 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 0.4649 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -0.8820 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 1.5497 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 1.1923 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 1.1345 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 -1.1726 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 -1.0458 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9291 -1.6377 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -0.3026 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 -0.5915 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -2.0874 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -2.6934 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9624 -2.8614 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -0.4470 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 1.8850 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -1.0173 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 -0.2021 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.7062 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 0.6871 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 0.6870 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 2.2846 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 1.4198 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -0.2666 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 2.3316 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 0.6401 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 0.8736 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -0.7412 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 2.6378 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 3.3068 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 2.9922 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 2.9310 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.5304 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 0.0655 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4845 -1.8329 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -0.5242 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 2.3271 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 1.7909 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 1.6430 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 1.7017 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 1.6144 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 0.0683 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 1.3335 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 1.7298 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -1.9671 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1010 -0.2923 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 -1.2757 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 -0.8202 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 -0.7058 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 -0.2073 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.0395 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9144 -2.1818 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.7762 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2281 -3.7042 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -2.0956 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 -2.9136 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -3.8920 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9513 -2.4084 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91477
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 -0.28
16 0.14
21 0.06
22 -0.14
23 0.49
61 0.15
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 20 hydrophobe
3 26 27 28 hydrophobe
5 13 19 24 25 26 hydrophobe
5 2 3 6 8 11 rings
6 2 3 4 5 7 10 rings
6 4 5 9 12 15 16 rings
6 9 15 17 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0001655500000001
> <PUBCHEM_MMFF94_ENERGY>
82.4996
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.697
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15410890773886053210
10319926 262 16200156482153370538
10670039 82 14129052595831929238
10693767 8 17676476230006348410
11991303 11 17536310332857575964
12011746 2 16153701072630088177
12035758 1 15123791790397966450
12166972 35 18411981390443167088
12236239 1 18201726179783343465
12422481 6 15410889631498826312
12596602 18 17918273160400742626
12838862 33 16056885702951403499
12954195 1 16950559922621630620
13140716 1 15912193407813308373
13533116 47 18412826911143535912
1361 4 18337954622582810646
13668630 136 18261109690250079570
13782708 43 18408321103106591430
14251764 30 18334573546969852546
14931854 50 15936956527527492127
15064981 194 14201404893926009991
15183329 4 15936406720110543504
15475509 35 18201431493983122306
16728300 4 17774440469266891806
16994733 274 8790886263483686398
17349148 13 17988655145883692173
17980427 23 12967120631768650545
1813 80 18201169814263155004
19958102 18 16443063855722507922
2026 5 18333729087649419074
20567600 247 18334290951297205130
20691028 202 9511457823297049398
21267235 1 15719400568339081513
21307412 95 17240492402755112426
21344244 181 17748828552720402186
21521239 73 17822007635976040530
21637258 2 18410853261511159792
21641784 216 14273725223238909038
21682296 61 18187930543128548214
21792934 111 15841003160845484225
22061861 79 17822013112159497890
2215653 11 17094962143646311570
22393880 68 15719397273376407361
23522609 53 17914084072370459825
23559900 14 16009593628269939501
23569914 152 16956996377464556150
23569943 247 18115582634807939114
2748736 6 9727337014795597702
2838139 119 8430310230602277726
3383291 50 17775566450799718894
34797466 226 16805889601295513188
350125 39 16128105558532385081
392239 28 13902182677844539226
397830 11 11815607635800269252
4058900 60 12396291530809827312
4258327 124 11169916091690357251
437815 12 17822011999858096108
465052 167 18202002148991438036
474113 269 17774994666435367783
5104073 3 15338294354320012030
513202 73 18337391543521498420
531348 171 18335980870530180237
5364581 5 13973383799347783874
5718773 13 18411980290852437551
59682541 52 17240485801965150566
59755656 215 15936401247931811962
> <PUBCHEM_SHAPE_MULTIPOLES>
570.36
17.53
2.5
2.04
11.4
1.21
-0.3
17.39
1.05
2.72
0.13
-0.76
-0.32
-0.95
> <PUBCHEM_SHAPE_SELFOVERLAP>
1186.577
> <PUBCHEM_SHAPE_VOLUME>
324
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$