54703801 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 8 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 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 26 26 26 27 28 28 28 29 29 30 30 31 16 56 15 27 31 7 8 9 10 11 14 15 20 22 12 13 32 10 33 34 11 35 36 37 38 39 40 15 16 18 19 17 41 42 21 45 46 47 23 43 24 44 21 26 48 27 49 50 25 51 25 52 28 53 54 55 29 57 58 59 30 60 31 61 62 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 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 7 4 12 13 32 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 56 57 58 59 60 61 62 1.0209 -1.1944 -5.7164 2.4272 5.0449 -2.2488 1.1192 2.5946 3.5049 3.9666 4.8768 0.0089 0.9302 6.3524 -1.1909 0.0033 6.5646 0.9406 0.749 -2.1997 -1.118 -3.4336 0.7698 0.5781 0.5883 -3.363 -4.5785 0.4062 -4.7365 -6.0561 -6.6105 1.1048 1.862 2.5029 3.4526 3.4526 4.0232 4.0248 5.6493 4.9914 7.1359 6.483 1.0952 0.7388 7.6197 6.3149 5.9884 -1.078 -3.7105 -3.2003 0.7816 0.4362 -4.2423 -3.1343 -3.6122 0.7855 -0.6573 0.935 0.8066 -3.9948 -6.5422 -7.5775 1.0695 0.1785 1.4655 0.1924 1.3268 1.4924 -0.2898 1.6143 -0.601 2.1208 -0.0952 0.5454 -1.758 1.8086 0.7153 1.1334 3.2601 -2.1827 -2.6843 2.0826 1.9159 1.682 -3.5337 -4.0353 -4.4601 2.9031 0.8176 -5.9049 -0.5432 -0.7443 0.5081 -0.1818 2.2781 1.7698 -0.5688 -1.6533 2.0987 3.1681 -0.6847 -0.2675 1.2116 1.6992 -1.4912 -2.3696 3.5244 3.4346 3.9519 2.3723 2.7411 1.4175 -3.8528 -4.7473 2.2803 3.3904 3.7092 1.5777 -6.13 -6.1746 -6.5407 -1.2977 -1.6842 0.8682 -2.1888 1.9427 0.359 0.0735 0.542 0.3287 0.5124 0.3984 0.6769 -0.0596 0.2178 -0.0593 0.1841 0.101 0.8336 -1.2652 0.4967 -1.1445 1.2111 -0.9378 -1.7157 1.1656 -1.4461 0.9094 -0.4192 -1.4222 0.7227 -0.7412 0.5983 0.1276 -0.0018 1.6066 -0.0657 1.4833 1.774 0.3778 -1.1564 0.2547 0.7265 -0.8612 0.5839 -0.983 -1.9656 2.2512 0.3636 1.5488 -0.1252 -2.7002 1.192 2.2039 -2.485 1.7182 -1.6015 -2.3779 -0.7263 -2.9827 -0.8689 -1.6617 0.0558 0.8181 -0.0902 -0.321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B6B900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.6334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18048580801777654842 10165383 225 18410012174124700928 10906281 52 17677354748138909789 11421498 54 17632296709755101185 11488393 25 18121493562163827546 11578080 2 18192993717118941521 11719270 70 18412820266117031083 11991303 11 18338802346363798278 12969540 37 18050012095191972487 13134695 92 8574415531156776010 13540713 5 17682397302365439532 13583140 156 17987787507014463305 13692114 37 18129087000002970658 13726171 33 16271383893679092017 14068700 686 18336264548799149237 1454969 45 18336824281842703709 14790565 3 18339361975721806825 14840074 17 18259983803433523101 14863182 85 18336281080048715199 14955137 171 17903620897146771090 15183329 4 10591770869861048533 15775530 1 17610334940190678428 16728300 4 17461129116774010848 17809404 112 17458634372235570643 17980427 23 16950569873807745709 17980427 26 17198307367391943650 18365409 1 18197214974117363663 18681886 176 18263641934380440553 19315958 150 18267590118439824457 20028762 73 18412825798035187591 20197701 30 18411984688798416754 21120745 212 17616544290707029380 21304303 172 17835237123138139110 21365058 27 18343025518369494559 21583282 1 17170127086341380236 21792965 131 18190718977710868354 22079108 93 18201432618927073456 22224240 67 18411417345162218161 2260408 40 18047785666272033025 22956985 138 17826227398432332218 23559900 14 17833262030807720819 25019877 29 18412266168196552990 25222932 49 17703217512830370359 255183 313 18263066851581770144 350125 39 18409727404554379864 4258327 124 18043822107237790748 4403749 210 18264762328128549289 4461854 278 18194982944365689683 59755656 520 18343016740057520212 621550 34 18335984147316089461 6442390 28 18411701002071628622 6669772 16 18272091578761843422 6695519 79 18343858931578272265 6703917 75 18341626948860156628 7399639 24 18262233326698640485 9658208 31 18129373977243776944 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 605.41 12.64 5.65 1.43 2.17 10.59 -0.39 -13.25 3.05 -3.36 -1.55 0.44 -0.09 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1299.109 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 36 74 61 98 107 114 87 115 111 55 100 112 60 106 79 56 103 94 86 78 71 95 104 73 97 69 67 101 99 76 116 117 43 45 80 92 105 33 37 102 90 72 75 84 83 89 110 31 82 49 91 53 64 65 96 35 113 50 40 66 108 85 34 109 58 22 41 2 88 93 68 44 81 28 57 23 59 70 62 51 54 12 19 38 63 32 7 20 48 18 46 27 26 10 39 77 52 29 4 3 17 5 16 13 15 25 8 47 42 24 6 21 9 30 14 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.53 10 0.27 11 0.27 12 -0.12 13 -0.14 14 0.27 15 0.62 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.03 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.04 28 0.14 29 -0.15 3 -0.28 30 -0.15 31 -0.01 4 -0.81 43 0.15 44 0.15 48 0.15 5 -0.81 51 0.15 52 0.15 56 0.45 6 -0.47 60 0.15 61 0.15 62 0.15 7 0.55 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 3 27 29 30 31 rings 6 13 18 19 23 24 25 rings 6 4 5 8 9 10 11 rings 6 6 12 15 16 20 21 rings 31 1 0 1 0 0 0 0 1 8