185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 13 13 13 10 23 10 12 24 11 12 7 11 19 8 10 14 9 15 16 12 17 18 13 20 21 22 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 14 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 0.8092 0.6664 -3.7558 2.4941 -3.3239 1.51 0.7623 -0.6351 -1.5932 0.7515 2.3154 -2.9618 2.961 1.33 -0.5363 -1.101 -1.1643 -1.7403 1.4147 3.7496 2.209 3.4054 0.784 -4.638 2.9227 2.2255 -0.7502 -1.6515 -0.9417 -0.276 0.5695 0.0212 -0.0878 1.9646 -1.3188 -0.6221 -2.0553 0.6161 -0.9696 0.666 -0.7581 0.9001 -0.1149 -2.7094 -2.6595 -1.3476 3.8258 -1.1132 0.8602 -1.2947 -1.1228 1.1929 1.0963 -0.4074 0.4886 0.8021 -0.3911 -0.1016 0.0241 -0.0274 -1.1189 1.4271 1.2647 1.5591 -1.1441 -0.8405 -1.4066 -0.7368 -1.6335 -1.8247 0.478 -0.8941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.3749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18050004690515054812 11322862 65 17118060425633872086 18410436 195 18411692162786450776 20339313 130 18411992355325518019 20361792 2 18339929220658627791 20645477 70 18339354292706316271 20671657 53 18335413543831108403 20708731 107 18190192349957310533 20711985 327 18272930509716367330 20711985 344 17978795605852397266 20871998 22 18342456993849008154 21524375 3 17471569305359039048 22112679 90 17913803585251375384 23419403 2 17829565640414496028 23500284 214 10666101163149884654 23557571 272 18194954150666416634 449060 23 18129951057075625350 6049 1 17822010952070379963 7364860 26 18270681007652143784 81228 2 17977666407463419008 81539 233 18117553157429289956 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 233.21 5.16 2.61 1.18 3.45 2.11 0.05 -4.69 0.61 -1.75 0.16 -0.04 -0.09 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 448.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 112 93 18 96 107 79 102 26 73 37 100 111 106 66 17 89 74 81 75 46 92 53 115 27 80 76 7 86 40 47 105 108 21 91 99 51 101 97 70 90 24 57 11 109 82 95 94 72 6 29 35 16 39 67 88 114 52 34 30 10 9 103 41 83 22 85 110 113 64 45 65 55 3 19 54 25 28 50 38 87 104 13 56 61 68 98 33 59 12 42 5 8 43 4 32 44 36 71 23 2 20 58 31 49 48 63 78 60 15 77 62 84 69 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.65 10 0.66 11 0.57 12 0.66 13 0.06 19 0.37 2 -0.57 23 0.5 24 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.73 7 0.36 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 2 10 anion 3 3 5 12 anion 13 1 0 1 0 0 0 0 1 2