61044436 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 15 16 16 17 17 18 18 19 13 14 12 31 12 7 10 11 13 15 7 8 12 20 21 22 9 23 24 10 25 26 27 28 13 29 30 15 16 17 18 32 19 33 19 34 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 12 20 3 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 1.8019 -3.8678 -3.4383 -1.4299 1.5421 -2.9873 -1.8652 -4.1659 -3.6865 -2.5445 -0.325 -3.4432 0.9769 3.0413 2.7273 4.2073 3.6134 5.0673 4.7761 -2.5781 -1.0301 -2.1952 -4.9142 -4.6697 -4.5208 -3.3501 -2.204 -2.9174 -0.187 -0.5315 -4.1723 4.4411 3.3957 5.9754 5.4568 -1.7067 2.573 2.3449 -1.2967 -0.0419 0.516 0.075 -0.4545 -1.8836 -2.2464 -1.6866 1.8917 -1.0639 -0.526 0.2783 -0.326 1.319 0.7108 1.5238 0.5523 0.7772 0.1483 -0.1867 -0.3891 -2.58 -1.994 -3.2576 -2.2771 -2.7768 -1.4323 3.4772 -0.9568 1.9602 0.8827 2.3253 -0.7475 -1.2005 1.0265 0.1591 1.2053 -0.4874 0.4592 -0.4371 -0.6665 0.2836 1.0348 -0.1084 0.6059 -0.5403 0.5592 -1.2966 0.9125 -0.9257 0.1641 -1.5064 0.3432 1.5051 -1.1926 0.5362 -0.5253 -1.7053 0.0289 1.3159 1.0155 2.0829 -0.9728 -2.1488 1.7619 -1.4977 0.4377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A376D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.5192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335977576005752349 10646746 165 18410292532150756382 10670039 82 18113623378544245420 11046707 91 11240001143912569538 12173636 292 18408597055135330279 12363563 72 11023812998727258565 12390115 104 18270127812408410353 12403259 415 18059016202417848464 12596602 18 16298669502834838648 12670546 177 17631733888719484502 12916748 109 18261678167952881578 13464514 151 18339086990878803378 13675066 3 11891326578247868198 14123260 362 17894916238822918823 1420 369 10375573919929035765 14251751 93 17989485255492615862 14251757 17 18130786784833886592 14251764 38 18263365965820990828 14251764 75 18122346766455921097 14739800 52 18044920515111583176 15183329 4 17968099712311211662 15961568 22 17974843183995713684 18186145 218 18131642200780462098 200 152 16128388085944680066 20281475 54 10087638212909210458 20300324 65 18411135887476068479 20645477 56 18411144619297360707 20645477 70 17346611772374358446 20871999 31 18342178885894334699 21713013 43 17131826625020819743 21864079 5 18114460046446993961 221357 26 18060137673717536425 22182937 141 18411427197996361673 22393880 68 18201725046265535374 22646028 28 11312052153876291986 23402539 116 18190734422244050198 23402655 69 18201723925104523080 235170 7 17632585967270496372 23557571 272 18341901830391641783 23559900 14 18057602067172056866 23596394 208 17988931067705085742 316301 35 9799148326882343460 3268164 11 18338790217054381319 341906 21 18261100916027273032 3472631 163 18335137557996779757 4028521 119 18412263925970500480 441001 317 18336264634576552088 46194498 28 17916310609491639812 469060 322 17750817582745982211 474 4 17531250573286904894 5048184 11 18262798454522214381 5281201 14 18130516313795197620 633830 44 17458350728015564394 7808743 9 18261110755380928413 7970288 3 10663230355559814965 9981440 41 18260542350787562459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 10.8 2.52 1.16 3.97 0.75 -0.03 4.69 -2.82 -2.93 -0.05 0.41 0.08 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 785.452 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 105 62 107 120 118 121 102 116 21 125 35 87 117 65 127 38 100 39 108 18 37 123 86 64 68 5 99 106 90 80 88 101 113 23 26 131 84 124 67 128 83 77 72 92 34 40 91 85 98 129 111 132 48 63 89 31 29 95 82 114 112 50 19 45 130 78 58 81 33 94 115 55 103 27 43 57 17 97 42 75 126 109 36 49 71 76 122 25 28 60 52 20 70 15 69 119 61 44 104 59 73 24 41 4 14 79 51 8 3 110 54 66 46 11 16 2 96 32 12 56 30 47 93 9 7 22 13 74 10 6 53 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.08 10 0.27 11 0.45 12 0.66 13 0.2 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 3 -0.57 31 0.5 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.81 5 -0.57 6 0.06 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 12 anion 5 1 5 13 14 15 rings 6 14 15 16 17 18 19 rings 6 4 6 7 8 9 10 rings 19 1 0 1 0 0 0 0 1 1