70443594 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 8 8 4 5 18 6 19 20 7 21 22 23 24 25 11 26 9 12 27 12 13 14 29 30 28 15 31 16 32 17 33 17 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 4 5 18 3 1 9 8 27 12 28 10 2 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 -1.9805 -1.3829 -3.3595 -4.08 -3.9563 -3.4782 -3.6049 -1.1058 0.2608 2.7173 -2.9081 1.3125 3.0212 3.7432 4.351 5.073 5.377 -3.4845 -5.1428 -4.0142 -5.0508 -3.6207 -2.44 -4.0471 -3.5038 -3.9568 0.3519 1.1623 -2.6936 -2.5395 2.2573 3.5251 4.5885 5.8721 6.4125 0.6565 -0.7246 0.5152 1.8167 -0.6726 3.0309 -1.9888 -0.0209 0.2449 -0.1171 -2.9533 -0.3128 0.3264 -0.3753 0.5117 -0.1901 0.2533 0.3757 1.7426 1.9801 -0.6013 -0.6496 3.195 3.9305 2.911 -2.1636 0.9092 -0.9517 -3.8846 -2.832 0.5206 -0.7205 0.8525 -0.3911 0.3966 -0.287 1.466 0.0534 -0.3187 -0.7141 0.3771 -0.0795 0.5078 0.0042 0.2215 -0.6907 0.6209 -1.0656 1.1305 -1.4437 0.7525 -0.5347 1.1363 -0.0608 -1.4015 -0.7212 -1.7584 0.0723 0.1217 1.4648 0.9341 -0.8472 1.4882 -0.1783 -1.7032 -1.8126 2.1383 -2.4473 1.4602 -0.8293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432E24A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.2728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18412549824921658395 10912923 1 18040149617771844376 11089746 13 18040998479893959364 11796584 16 18201160937008696990 12107183 9 17757541963469125802 12236239 1 17894909628857668275 12390115 104 18058459695116357481 12616971 3 17530683186975054152 12788726 201 18335413600103851939 13167823 11 18333446547667810122 13583140 156 17846769711522606302 14386348 63 17203613717501899574 17818456 19 18049993399203965024 17834072 33 18187645851368759670 17844677 252 18343585170183645376 17870717 6 18201728361616089583 18186145 218 17632576041474403041 19433438 15 18113902649843848196 19489759 90 18343297050523009096 200 152 17895190047546899642 20300324 65 18334013921352721405 20432913 95 15339125662372575230 20645477 56 18342177722533515777 20645477 70 15841273649517573764 20871999 31 18411983593486745606 21033650 10 18193019061541003276 21065201 7 18272647948445337810 21426921 1 18411981377821502587 23402539 116 17821722836551996966 23402655 69 18187082841180320644 23557571 272 18131637767952349196 23559900 14 18271232941019894849 23596394 208 17417536800441542974 268830 7 17095240328425158380 4214541 1 18410571777549011876 5104073 3 16805612507839929624 542803 24 18114184120752516144 573450 72 18334566932678045034 633830 44 17458350706335006274 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 12.07 2.27 1.15 9.04 0 0.02 -1.2 1.7 -5.36 0.21 0.97 0.07 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 682.368 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 83 89 53 71 65 73 64 3 27 60 87 30 74 63 13 12 56 46 37 34 57 79 18 97 85 2 42 33 11 17 58 41 31 78 21 45 43 92 39 70 36 4 86 76 84 52 19 24 6 5 94 7 62 50 96 90 59 99 28 20 91 66 69 98 95 77 82 25 93 14 67 51 81 80 68 15 35 32 72 23 44 75 88 29 26 49 8 22 16 38 10 9 48 61 47 40 54 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 0.03 11 -0.3 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 5 0.14 7 -0.29 8 0.71 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 11 hydrophobe 1 2 acceptor 1 6 hydrophobe 6 10 13 14 15 16 17 rings 17 1 0 1 1 1 0 0 1 1