70541795 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 8 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 27 9 12 7 42 14 15 19 52 21 7 8 10 28 9 29 11 30 31 32 33 34 35 36 37 38 39 13 40 41 14 43 44 45 46 17 18 19 20 21 19 47 20 48 49 22 23 24 25 50 26 51 27 53 27 54 55 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 10 28 3 1 7 2 6 9 29 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.4291 -6.0152 -1.5062 1.6364 2.5771 -3.7077 -5.0481 -2.6065 -4.9302 -3.9322 -1.2654 -4.3152 -3.7784 -2.3986 -0.4566 1.6772 0.0696 0.0841 1.1364 1.151 2.791 4.2146 5.2439 4.5151 6.5738 5.8449 6.8743 -3.3683 -5.4366 -2.9314 -2.4344 -4.283 -5.9272 -3.0312 -4.7215 -4.2169 -0.9492 -1.3048 -0.4979 -5.305 -3.6594 -5.6954 -3.733 -4.461 -2.4786 -2.0424 -0.3592 -0.2774 1.5677 5.0375 3.743 1.1352 7.3755 6.0795 7.9097 0.8278 -1.3903 2.6608 -0.2062 -2.1556 -1.9933 -1.4727 -2.092 -0.1039 -3.3472 -2.5758 2.1291 3.0928 2.6882 1.7822 -0.0085 1.224 1.445 0.3287 0.5496 -0.9414 -0.493 -1.4289 0.8623 -1.0094 1.2818 0.346 -1.3013 -2.1885 -2.7551 -1.1055 -0.1363 0.2274 -3.6858 -3.2882 -4.116 -1.983 -3.6285 -2.4852 2.4715 2.1037 -0.7355 4.0956 3.128 1.711 3.4254 1.4911 1.8778 0.2984 -2.4905 1.6212 0.1421 -1.7379 2.3371 0.6727 -0.0098 -0.7716 0.1131 2.2776 -0.3366 -0.2951 0.2768 0.783 0.9448 -0.9838 0.246 0.5468 -0.4998 -0.9922 0.0389 -0.1126 1.2039 -1.202 1.1281 -1.2778 -0.2142 -0.177 -0.2786 -0.0424 -0.2454 -0.0093 -0.1108 -1.0778 1.0106 1.5936 1.226 1.8268 1.2599 -1.5042 -1.7403 -0.2576 -0.6176 -0.0481 1.0214 0.8712 1.4249 -1.4158 -0.0596 -1.3566 -1.4856 -1.7209 2.1666 -2.13 -2.2499 -0.3846 0.0397 3.0347 -0.3245 0.0956 -0.0849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043461E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17836080448372202223 11756154 5 17823708640894725531 12467345 10 18333454239885392756 12788726 201 18261385642083126603 12838862 33 18335688409507459997 13402501 40 18343585127302517991 13631057 29 18411979165539026113 13947920 75 18260261949646964771 14251757 5 18334858341998780219 14394314 77 18338241458348691265 144659 39 18131070420310944684 14765038 42 18129117632025964593 15183329 4 18408884044654974066 16110190 28 18341622533554102801 17349148 13 15791739568312652092 17980427 23 15195025884397038507 18608769 82 18342454877105552936 20511986 3 17314220077714902169 21236236 1 18410856551055129743 21796203 349 17901145002945409185 23402539 116 17894636950337983384 23559900 14 18342449391968345921 350125 39 18339927112831790924 397830 11 18130212848892133840 4325135 7 18333734606797730556 445580 160 18271814484361513878 4573279 73 18119817052061058316 5104073 3 18339912741802484768 5171179 24 18129090306932564792 5283173 99 18410293588554650808 552612 73 18130217281129818680 7495541 125 18202562878394565552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 15.37 3.49 1.17 12.5 0.03 -0.27 3.63 1.04 -5.58 0.76 -0.3 -0.08 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.978 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.4 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 50 5 36 17 46 34 7 47 40 55 60 37 53 57 2 27 45 26 48 15 64 58 11 24 43 3 52 41 33 8 42 16 10 23 56 44 62 63 59 9 22 14 51 13 39 6 28 30 29 20 12 61 19 4 21 25 38 31 49 18 54 32 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 12 0.28 14 0.28 15 0.08 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 0.4 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 4 -0.53 42 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.45 53 0.15 54 0.15 55 0.15 7 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 15 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 27 2 0 2 0 0 0 0 1 5