5359476 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 16 8 8 8 8 8 7 7 7 7 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 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 2 3 7 11 23 28 42 28 17 33 9 14 34 18 17 26 12 13 15 29 16 30 15 16 31 32 19 20 22 25 35 21 36 23 28 24 37 24 38 27 39 27 40 41 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 9 -1 8 18 22 20 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 36 37 38 39 40 41 42 4.6152 4.9286 5.2372 -6.8598 -6.2287 -4.0252 4.9463 -1.2901 -2.1008 4.9695 2.8814 2.3261 2.0512 0.1041 0.9409 0.666 4.4292 -3.2471 3.4424 -3.5541 -4.7298 -4.2961 -5.7769 -5.4689 2.9727 4.4878 3.5002 -4.9212 2.9525 2.4612 0.5214 0.0505 4.8821 -1.6231 3.0379 -2.824 -4.0816 -6.2318 2.1962 4.9312 3.1486 -6.3999 -1.4865 -2.7957 -1.094 0.4602 2.1094 2.7182 -0.2973 -1.14 -1.9015 1.7186 -1.385 -0.5103 -2.1784 -1.2222 -0.4292 -2.0972 1.0297 -1.3469 1.5088 -0.002 0.5921 -2.0025 -0.0706 -1.4098 2.7971 2.9669 3.5466 1.9213 0.1177 -2.8608 0.2579 -2.7287 -0.6309 -0.7404 0.9131 0.5452 -2.9858 -1.8987 3.2156 3.5092 4.5526 2.9898 0.2065 -0.3537 1.4652 -0.9008 0.998 0.9311 -0.9955 0.8118 0.0557 0.229 0.3843 1.3184 -0.4077 0.6697 1.4607 -0.2653 -0.7953 -0.1803 -1.6335 0.3662 0.1353 -0.9903 -0.6778 -1.2203 -1.4029 0.4226 -0.3572 0.7257 1.9455 -1.1468 2.1915 -0.9007 -1.9666 1.6828 -2.4444 0.9495 -1.3943 -1.8158 -2.0361 1.2511 -0.1584 1.3956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C77400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.0593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.061 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18267576000165014888 10595046 47 18341609364942124647 11070050 100 16081088177701453752 11101153 10 18339078302565859605 13878862 14 18041541612103308686 14528608 73 18411699928008259262 14848178 96 17968661647855616628 15001296 14 18335138734580766209 15064981 194 18262816175968598199 15183329 4 18341896289894236397 15289351 153 18341607188206335912 17844677 252 18409175432300159243 20567600 9 18408890654656686492 20715895 44 18411136970108182698 21033648 144 18040990795348290599 21033648 29 16805605923058426274 21298829 104 18410576227889835904 22122407 14 18408330981731481891 23559900 14 17845647024294129291 245318 6 17751935849768556812 249057 3 18408605847149942046 25269216 80 15769502031882645673 2838139 119 18408321064831362593 3004659 81 18129942274274011610 34797466 226 17774731955864733455 393628 179 17696186290205677880 44317340 157 18336270128003520347 508706 21 17095521769079275237 5104073 3 18040999574250907355 513532 50 18201728375308048284 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.81 16.9 3.73 1.32 16.49 2.36 0.04 5.52 2.14 -3.28 0.24 -0.26 0.22 -2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1138.87 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 102 31 53 43 92 85 38 79 73 29 16 71 36 70 100 69 35 4 110 19 103 101 11 33 87 77 80 17 2 96 104 30 83 65 34 72 47 81 46 20 42 95 21 8 76 5 84 48 57 88 56 64 13 105 90 62 24 26 49 68 6 50 94 106 89 3 37 93 109 107 9 97 14 7 75 40 32 41 52 54 61 78 23 45 15 63 98 111 51 108 74 91 86 27 39 28 99 67 66 12 22 59 82 44 60 55 58 18 25 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 1.45 10 -0.62 11 -0.01 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.51 18 0.42 19 -0.15 2 -0.65 20 -0.14 21 0.03 22 -0.14 23 0.54 24 -0.14 25 -0.15 26 0.16 27 -0.15 28 0.71 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.42 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.65 6 -0.57 7 -0.76 8 -0.46 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 3 5 6 28 anion 6 10 17 19 25 26 27 rings 6 11 12 13 14 15 16 rings 6 18 20 21 22 23 24 rings 28 0 0 0 1 1 0 0 1 8