50913995 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 17 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 30 31 31 32 32 33 33 34 30 20 26 11 17 23 8 20 49 18 19 59 22 26 29 9 10 12 15 35 36 16 37 38 14 18 39 21 40 41 14 19 20 42 43 44 16 45 46 47 48 22 24 25 50 51 52 53 27 28 54 55 56 26 57 58 60 61 62 63 64 65 66 67 68 69 70 71 30 31 32 33 72 34 73 34 74 75 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 11 4 18 14 39 2 1 13 14 19 20 42 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 -3.6166 3.5397 -3.1977 -1.4885 3.8469 1.2638 -4.0954 4.8551 4.2535 5.283 -0.1577 6.0319 2.285 0.899 3.5011 4.1642 -2.4786 -0.0775 2.2785 3.2777 7.0702 -3.9329 -1.9864 -2.2832 -2.3384 -3.1396 6.474 8.238 -5.2603 -5.1538 -6.518 -6.3049 -7.6693 -7.5627 5.0445 3.5942 5.4266 6.2064 0.0918 5.745 6.5609 2.5758 0.6818 0.8968 3.5363 2.4455 3.4294 4.5543 3.529 -0.7683 -0.279 2.107 3.2619 7.5026 -4.198 -4.6496 -1.2435 -2.3582 1.286 -2.4682 -1.31 -3.0228 -1.3427 -3.0678 -2.5028 7.2645 5.7427 5.9939 9.0105 7.9071 8.7032 -6.6203 -6.2394 -8.6486 -8.4591 2.6541 -0.4095 0.4944 -1.1307 0.4207 -3.5946 -0.3577 1.4168 2.546 2.1674 -1.7167 0.7406 -1.3575 -0.7093 3.4199 3.1778 -1.5671 -3.009 -2.6684 -0.4065 0.1648 -1.4666 -1.2212 -3.0098 -0.5976 -0.2441 -0.8922 -0.4371 0.4805 1.8673 -0.1214 2.6523 0.6636 2.0506 3.1518 2.2075 1.552 2.7344 -1.9206 -0.0313 1.4935 -1.585 -0.3287 0.1685 4.4756 3.1275 2.7722 4.105 0.3509 -3.7775 -2.8604 -2.4895 -3.1471 0.9613 -2.3767 -1.363 -0.9059 -2.2162 -4.4503 -3.7518 -3.1961 -3.2211 -0.6573 -0.828 0.4422 -1.3544 -0.499 -1.6928 -0.8151 -1.2689 0.3152 -1.2 3.7344 0.1952 2.6617 0.0209 -1.8647 -2.2099 0.2796 0.2885 -0.3575 -0.2027 -0.0247 -0.8685 1.2413 0.3987 -0.7203 -0.0701 -0.0682 0.134 1.4901 1.2907 -0.4229 -0.8617 -0.6647 0.2556 0.7395 -1.0876 1.805 2.4844 -1.2275 1.1864 -0.5295 -0.1369 -0.0331 -0.1762 0.0314 -0.1116 -0.0078 -1.3289 -1.6734 2.1321 1.0652 1.447 -1.4385 -1.3221 0.965 -1.0741 0.5918 -0.1534 0.1793 2.1953 1.9224 1.251 -0.0805 -1.4895 -1.9311 -0.7819 0.8712 0.1847 1.5636 -1.8289 -1.3626 -0.9117 1.023 2.2664 2.5892 2.9386 3.2696 2.1795 1.7891 1.8925 0.6125 0.1488 -1.1608 -1.1754 -0.2635 0.1126 -0.1436 0.0422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308E2CB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.9545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17023471966518042083 10319926 262 17749106746695344290 10673678 19 18202566159849416783 10763959 59 18410859884799129460 11456790 92 18261107431423953456 12128747 34 17458615667500203914 12422481 6 17821728363980098772 12633257 1 16588309431434353735 12925494 130 18408601491593616234 13911987 19 17060338501445637575 14117953 113 18341617001678683868 14556957 393 16343434946508039137 14739800 52 18260821562901394691 15183329 4 18410293605892847184 15289351 153 18270957930670266130 15357212 105 17097512022965423796 15419008 145 18263070029831735032 15781502 589 17701823181034864933 16087824 20 18411138014139352052 18335252 114 18343297046713182854 18608769 82 18410858806973588475 19302320 297 18334300859243697548 19304152 47 17328022582792472704 19438510 23 18334012783318406883 19611394 137 17970077832402857955 20691028 202 18337672039578286844 20715895 44 18342455963309999944 21033648 29 18264200473976980624 21223535 225 18201432524258704988 21585482 111 18264206899270018837 21859007 373 18410007737412505668 22122407 14 18341901796074238249 23569914 2 17610857333180270717 24771293 8 18114184099879112581 24893992 56 18411980277988387907 2838139 119 18413383254883173069 34797466 226 17988368066660333079 3552219 110 17558561455255049979 4098825 35 18412542085580800227 4144715 1 17970920079526192130 5104073 3 17895197675657069235 5385378 56 18188205408351466266 57303763 176 17771635555528475224 6371009 1 18202285801574915304 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.91 21.28 3.92 1.49 1.52 0.52 0.34 13.66 -0.37 0.66 0.66 0.04 -0.32 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1398.096 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 35 100 74 25 139 59 149 129 144 127 90 16 68 77 98 114 31 22 145 125 101 66 75 136 106 103 69 95 89 93 113 76 138 124 115 99 47 96 72 88 83 15 54 123 128 111 118 58 143 133 57 102 146 62 27 41 80 52 94 48 23 37 86 131 28 20 110 130 60 126 116 73 61 92 121 120 67 65 142 36 148 26 40 56 44 49 117 141 147 13 109 43 14 135 82 108 78 122 71 70 134 3 63 39 137 132 140 33 21 42 81 105 53 10 51 79 64 4 50 19 45 18 55 112 29 8 104 6 107 11 9 119 91 32 34 12 17 30 97 38 7 24 87 84 85 46 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 11 0.27 13 0.06 17 0.27 18 0.27 19 0.27 2 -0.57 20 0.57 22 0.3 23 0.33 26 0.57 29 0.12 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 49 0.37 5 -0.73 59 0.36 6 -0.9 7 -0.48 72 0.15 73 0.15 74 0.15 75 0.15 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 3 17 24 25 hydrophobe 3 21 27 28 hydrophobe 5 8 9 10 15 16 rings 6 29 30 31 32 33 34 rings 6 4 7 17 22 23 26 rings 6 6 11 13 14 18 19 rings 34 2 2 0 0 0 0 0 1 4