57523651 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 9 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 15 16 16 17 17 17 18 18 19 20 20 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 21 12 17 13 25 5 9 15 19 21 8 9 10 11 15 14 13 29 16 19 13 14 30 31 18 32 20 33 34 21 22 35 23 24 36 37 38 26 39 27 40 43 44 45 28 41 28 42 46 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 6.3095 -2.8914 -1.1487 0.738 2.0671 4.7534 1.1577 2.5117 0.2809 0.6671 3.514 -1.5601 -0.6896 -1.0716 2.9214 4.1883 -3.7846 5.1447 3.8305 -5.0218 5.3881 5.8812 -5.0882 -6.1057 -1.1752 -6.2384 -7.2559 -7.3223 1.3227 -1.7572 3.9568 3.97 -3.3184 -4.0417 3.3403 5.4597 6.9315 5.829 -4.249 -6.0652 -6.2899 -8.0996 -1.5693 -1.8291 -0.1647 -8.2179 -2.6474 0.394 -1.7611 3.4104 3.6597 -1.2419 1.0573 1.3155 2.151 -0.2548 0.2743 0.5944 -0.484 1.8982 2.6272 -0.2072 0.8961 -1.2054 -0.2713 0.0473 -1.6848 -1.7365 -1.0696 0.3752 -2.3342 -1.8585 -0.4135 -1.5304 -1.119 2.7391 2.9057 0.1951 0.8929 1.9354 0.0601 -1.3699 -1.4308 -2.8301 -1.3367 1.2416 -2.7285 -0.1586 -3.351 -1.7564 -2.3819 -2.1447 -0.7676 0.6811 0.4775 0.0442 -0.1654 -1.7089 0.0458 -0.1679 0.1491 0.1573 -0.2911 0.4736 0.3709 0.3627 -0.267 0.8257 -0.3111 0.6767 -1.5248 -0.3312 -0.6004 1.8553 -1.1643 0.4832 1.7838 -1.183 0.4645 -0.3686 0.0804 0.453 -0.4325 1.8126 -1.3058 -0.0728 -2.4358 2.7973 1.8133 1.8785 -1.8012 1.138 -1.831 1.099 1.7036 2.4446 2.2019 -0.3828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036DBDC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.0442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12103844579653288879 10411042 1 18339644443437804340 10670039 82 15792004541940122573 10693767 8 18341604936899615807 11991303 11 16371012948991501555 12166972 35 18113622274284093060 12236239 1 18059580226435061281 12342043 65 17058376878185972982 12403260 363 18410856564309927033 12422481 6 17060619979941719821 12616971 3 18201998867784247085 13533116 47 18343301508804966896 13540713 5 18270139945132709776 1361 2 18342740714972828158 1361 4 18196370549366494871 13782708 43 18113898295258901315 13862211 1 18408601439916754491 14068700 675 18341332214660039920 14150023 79 18193554695877507308 14347332 77 18410572864772161709 146900 427 8574717883774138687 15183329 4 18334858324861251663 15419008 42 17629486289980167685 15475509 35 14619975728856898100 17349148 13 18130517382867618377 18222031 100 18341618096726460896 1979834 28 16845300431561853820 20028762 73 18273215296313797943 21267235 1 18411705361178519465 21279426 13 18187084009628203523 21521239 73 18339354279953114111 21781051 124 17531259387135004963 21814621 53 16558191471518937163 22393880 68 18261943086458517733 2303208 19 17676774279456499993 23522609 53 18120969211382695525 23559900 14 18337110180224363600 23569943 247 18053672382022529419 3004659 81 18272094932360999189 3383291 50 18335417958778538186 4073 2 18044940322840784265 465052 167 18272374169865223708 484989 97 18041852825655635963 5104073 3 18059579161098348193 5718773 13 18270117886644433590 57527293 21 13398622836418467708 59682541 52 14562525138171676034 6138700 20 18337112263315338819 7970288 3 18341049606170659414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.27 17.97 3.12 1.27 18.45 1.93 0.01 -13.41 2.47 -3.14 -0.13 -0.95 -0.85 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.091 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 9 17 45 40 22 19 26 11 46 49 53 16 15 52 21 14 18 34 41 37 54 42 10 47 36 4 51 27 35 33 44 30 25 12 50 23 8 31 6 7 20 39 43 48 2 24 13 3 5 32 38 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 -0.15 12 0.08 13 0.08 14 -0.15 15 0.16 16 -0.15 17 0.42 18 -0.14 19 0.16 2 -0.36 20 -0.14 21 0.5 22 0.14 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 39 0.15 4 -0.31 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.31 6 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 6 acceptor 6 20 23 24 26 27 28 rings 6 4 5 7 8 9 15 rings 6 6 11 16 18 19 21 rings 6 7 9 10 12 13 14 rings 28 0 0 0 0 0 0 0 1 1