70581954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 9 49 13 51 19 26 6 9 11 16 7 10 27 8 15 28 13 14 29 12 19 12 30 31 13 32 33 20 34 35 18 21 22 17 36 37 38 39 40 18 41 42 23 24 43 44 45 46 47 48 25 50 26 52 53 54 55 26 56 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 9 11 16 1 1 6 5 10 7 27 2 1 7 6 8 15 28 1 1 8 7 13 14 29 1 1 9 1 5 12 19 1 1 12 9 20 10 34 2 1 13 2 11 8 35 2 1 14 8 18 21 22 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.1374 -1.2588 5.4001 -5.7736 1.8821 1.1978 -0.1886 -0.9725 3.2511 2.2705 0.969 3.5704 -0.5411 -2.5097 -0.9417 2.1372 -2.4113 -3.0934 4.3348 4.7684 -2.6764 -3.2918 -4.141 4.051 -4.3426 -4.8275 1.0502 -0.0571 -0.6095 2.3357 2.0653 1.2612 1.0697 3.7522 -0.7469 -0.4424 -0.8787 2.4672 1.2532 2.9063 -2.5238 -2.8693 4.7372 5.7179 4.7753 -2.0928 -3.7251 -2.3455 2.8882 -2.9694 -0.9609 -4.5283 3.2653 3.8115 4.9593 -4.8572 0.5833 2.3748 0.6248 0.919 0.3205 -0.9685 -1.2649 0.0588 0.1983 -2.0401 1.5107 -1.3342 1.1583 -0.1936 -2.1716 0.3349 -2.3895 -1.0656 1.0853 -1.8119 -0.9277 1.0956 -0.7068 2.5629 1.4605 0.5866 -0.8585 -1.8289 0.4268 -2.3726 -2.9231 1.9827 2.3149 -1.6455 0.8081 -3.1469 -1.7392 1.3157 0.0767 -0.3817 -3.0206 -2.9495 -1.4901 -1.5287 -2.9092 -1.8515 -1.1928 -0.2978 1.5151 1.7713 2.9921 -1.3505 2.8156 2.9478 3.0798 2.3985 -1.9287 -0.1604 0.4057 -1.4156 0.1989 -0.2841 0.3349 0.6813 -0.5538 -0.1155 -0.1898 -0.5729 -0.3298 0.9443 -0.6719 1.7323 -0.3609 -0.1548 -0.0022 0.2412 2.3046 1.1174 -0.9127 0.0266 0.3755 -0.7097 -1.3711 1.2669 1.649 0.9269 -0.73 -1.1313 0.5509 -1.6117 -1.3486 -0.7274 -1.68 2.0861 2.3166 2.0332 0.527 -1.1857 1.2858 -0.2236 0.2618 2.364 2.4914 3.1404 -2.0061 1.9077 -0.8501 -1.6952 0.7353 -0.9655 0.3558 0.5473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434FEC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.861 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16917350359099014466 10369192 42 14711191398032290428 10498660 4 18412547647193936525 11578080 2 17487882613546201273 12011746 2 18341892974158463093 12236239 1 17894624885748358144 12403260 363 18199745851782556321 12553582 1 18268731500700948980 12633257 1 17774173313621046338 12788726 201 17417819392078479161 12969540 114 18261660511700718879 13140716 1 18409456877111768242 13224815 77 18410580595180135298 13583140 156 17967255333601976579 13675066 3 18041288741513739218 14790565 3 18198070170973225129 15196674 1 18411982468226529991 15238133 3 15864066533771412277 15375358 24 18333452057746464305 15788980 27 18259988180100182010 16752209 62 18263639576559068889 16945 1 18340498853575692138 17349148 13 17703793613229671111 18608769 82 18267866258834914875 19862831 5 18060421313521430863 200 152 17632573842846759979 20511986 3 18270099297619326510 20645477 70 18342741780214018198 20715895 44 18336540504658157413 20775438 99 16044725374552243119 21033648 29 16950561039639902405 21267235 1 18340779181807145391 21421861 104 18042111095234996858 21859007 373 17751339704350508092 22393880 68 18200038464079172142 23402539 116 18261106413690711808 23559900 14 18272090496329467622 2838139 119 18263073337146125773 296302 2 18334858329081891663 3004659 81 18408884001952954422 3286 77 17417802920514609306 335352 9 18411419467060536142 34797466 226 16128376020901582080 34934 24 18334290985150053858 350125 39 18410011001587312894 474 4 17895481439813840140 5104073 3 18410296916985598194 5283173 99 18261946345874783541 59755656 215 18410295775231146262 633830 44 17022907890850483190 9709674 26 18341903961049179814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 10.69 2.42 1.34 0.2 0.11 0.39 -2.38 -1.74 -0.77 -0.24 0.76 0.02 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 13 0.28 14 0.28 17 0.14 18 -0.28 19 0.45 2 -0.68 22 -0.29 23 -0.14 24 0.06 25 -0.14 26 0.54 3 -0.57 4 -0.57 49 0.4 50 0.15 51 0.4 52 0.15 56 0.15 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 10 12 rings 6 14 18 22 23 25 26 rings 6 5 6 7 8 11 13 rings 6 7 8 14 15 17 18 rings 26 8 8 0 0 0 0 0 1 6