54713842 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 11 13 14 49 15 9 15 20 17 22 23 7 8 24 25 11 26 27 12 28 29 10 16 14 18 30 31 21 32 33 14 15 17 34 19 19 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.9316 -0.3214 -0.8088 1.2882 5.6166 -5.156 -4.2088 -6.632 2.1179 1.5698 -2.7574 -7.5781 -0.6044 0.1613 -0.0557 3.4701 4.2624 2.3799 3.7181 1.8636 -9.0332 6.4476 6.1919 -5.0137 -4.8941 -4.3234 -4.4703 -6.7752 -6.8954 -2.6376 -2.493 -7.4184 -7.3594 3.8939 1.9825 4.2894 2.2148 2.6855 1.1235 -9.2331 -9.2897 -9.6933 6.5249 6.06 7.4711 5.6826 6.1546 7.2479 -1.2496 0.272 -2.0002 2.6437 1.7162 -0.4646 -0.3106 -0.0253 -0.3339 0.5472 -0.6923 0.0204 -0.6438 0.3392 -0.7579 1.6689 0.604 -0.545 -1.8414 -1.7669 3.0008 -0.5838 -1.6517 0.8049 0.4498 -1.2763 -0.7914 0.9278 -1.0804 0.6394 0.8143 -0.9377 0.0757 -1.6401 1.5588 -2.8126 -2.6896 2.9445 3.2547 3.8041 -1.3109 0.4127 -0.8107 -2.0921 -2.3988 -1.4261 1.2136 1.5315 0.7018 -1.8961 1.2172 1.1863 0.4818 0.0704 -0.7252 -0.6077 0.5565 -0.2004 0.054 0.4299 0.0975 -1.3611 0.8406 0.8289 0.4497 -0.3286 -0.3378 0.4158 0.0342 -0.3206 -0.921 -0.7381 -1.1225 -1.3857 -1.0579 1.3333 1.0327 0.5907 0.2323 -0.651 -0.368 -2.1723 -1.7621 -0.6185 0.7016 0.0445 -1.3556 0.3561 -0.2626 -0.1275 -0.5474 -1.764 0.2622 -1.4397 -1.058 -2.0024 -0.3031 -1.3964 1.4584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DDF200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.9513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18202565082292679543 106641 1 14189568646388464450 10693767 8 18341890753719257318 11089746 13 12685099215269835043 12011746 2 18334021588111983354 12236239 1 17989493999919247737 12730499 353 17821443569974661747 12838862 33 18334853970397377268 13540713 4 17899145085034042152 13668630 136 17846780706981730391 13862211 1 18410296870220920746 14170010 4 18410290345569635456 14294032 229 17273431478681650513 14931854 50 18260546684941852119 15183329 4 18408601445008163649 15475509 35 14907908115866243486 18222031 100 18343580733118113538 200 152 18342743983584748128 20028762 73 18060700580531985375 20554085 129 16298378093409135049 20612939 158 18336269032855600505 21029758 11 18410583877110461320 21150785 3 18412262844129280999 21267235 1 18342461443972917731 21403212 168 8142089749284731956 21521239 73 18342741797483772358 21637258 2 16845286116383068871 21792961 116 17821733797171711387 221357 26 18334287661610628197 22224240 67 9799688195417219677 22956985 138 16627735543163114358 23402539 116 18340493257708013568 23559900 14 18337111284094437720 23576562 1 17823708649178431967 2748010 2 17903937878301177744 2871803 45 18334301938023475466 29717793 49 18131351925821787725 3004659 81 18272364291978571083 3009799 131 18259704514611113528 335352 9 18335707148270041326 34797466 226 16272211912319247304 4340502 62 12031790270980700877 46194498 28 18040711498405269941 465052 167 17989488537105943279 474113 269 17168976791563484882 484989 97 18116163336356995099 5385378 56 8790892873702111780 5758199 1 8142080962066370493 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.76 19.23 2.22 1.06 37.75 1.3 0.05 -7.75 11.33 -2.53 -0.15 0.47 -0.14 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 919.574 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 55 6 14 36 65 10 39 13 38 26 54 19 48 60 24 64 51 46 28 33 59 18 4 66 43 42 47 50 40 53 7 58 9 21 5 27 17 35 49 63 2 23 44 8 56 32 15 30 37 12 62 52 31 34 20 25 57 16 11 3 22 61 29 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.36 10 0.03 11 0.28 13 0.09 14 0.05 15 0.62 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.53 20 0.3 22 0.37 23 0.37 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.48 49 0.45 5 -0.84 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 5 cation 4 6 7 8 12 hydrophobe 6 4 9 10 13 14 15 rings 6 9 10 16 17 18 19 rings 23 0 0 0 0 0 0 0 1 3