70611433 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 19 20 20 20 18 42 18 19 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 14 32 15 33 14 15 16 35 36 17 18 34 19 37 38 20 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 13 17 18 34 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 4.6242 2.5155 2.6606 -2.9637 -3.4675 -3.6707 -4.9877 -5.1902 -5.6856 -1.4529 -0.6942 -0.823 1.3241 0.6942 0.5655 2.8088 3.5152 3.2711 3.2329 3.7233 -3.2448 -3.1766 -3.0055 -3.3516 -3.3938 -5.2805 -5.3194 -5.6634 -5.4944 -5.507 -6.7684 -1.1697 -1.3937 3.2081 1.2697 1.0371 4.6042 3.2057 3.0862 4.7579 3.6929 4.8978 1.9834 2.7684 -2.8157 -0.0528 -1.241 1.2504 -1.3724 1.1087 -0.0758 0.08 -0.0568 0.3377 0.3224 0.0645 0.459 0.4489 -0.5781 1.8514 -2.0243 -2.4581 -0.2542 -1.1269 -2.1719 2.0733 1.5371 -1.6448 -2.1864 2.0302 0.9787 0.1209 -0.1859 -0.2581 0.4479 0.3219 -0.0451 0.6605 -0.4505 -0.4376 -2.04 -2.1355 -3.5496 2.8842 -0.198 -0.4666 -1.0421 0.4787 -0.3592 0.0668 -0.2843 0.1402 -0.6844 0.4184 1.581 -0.7991 0.3085 1.5261 -0.8542 0.2494 -0.6764 -0.1724 -0.2947 1.0624 1.5226 -1.411 -0.0073 0.7185 -0.9555 0.7371 -0.9388 -0.2174 1.186 -1.7487 -0.5572 2.5371 -1.7168 1.2654 2.4414 -1.8122 -0.6619 -1.7195 1.8441 1.2042 1.1284 -0.4738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043571E900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.6977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18340768234436297525 10670039 82 14852166148491604391 10759866 29 18202285843965236871 10906281 52 17604726580633540052 10912923 1 18131073727657113297 11405975 8 18411984620448036361 11543360 7 18411982502934259177 11796584 16 18060139825823634855 12107183 9 17908709427805285137 12236239 1 17775570827681680584 12730499 353 18335991977104546280 13167823 11 18413670201848990655 13533116 47 18342173376010703339 13583140 156 18129102393281323361 13760787 19 18059575831818146439 14289901 80 18341614858120517057 15250474 111 18201143438942889215 15848702 151 18335137583660834733 16752209 62 16271656593725918089 17349148 13 16271927099741237495 17492 89 18341618100890014271 17818456 19 17628928828388126521 17834072 33 18411699902586309701 17844677 252 18336552638252037097 18186145 218 17312822675850242761 18335252 98 18263649623242045795 19026448 5 18343868809797259017 19784866 240 18059019354591845862 20369508 70 18041555833014481290 20554085 129 17845644997897475008 20626108 58 18267010679326206386 20645477 70 18411983542131916822 20832881 197 17897447185857143818 21054139 6 18127403682144694550 23559900 14 18342173362503127578 239999 70 18202008737524238798 3004659 81 18272652316052615735 4340502 62 18201996685714046050 474 4 17750516354635103429 495365 180 18411979187330270168 4990 188 18040716944101826363 5104073 3 18413392025512386251 5281201 14 18334575720255141501 59755656 215 18333450954541444364 6025842 7 18412826902020760430 633830 44 17821730529133894545 67856867 119 18341043094926002304 7164475 11 18199753552796717928 77779 3 18411419514452667597 8272917 22 18412549807947484988 90127 26 17968099686193293577 9709674 26 18335145323107817907 9971528 1 17894351076982563053 9981440 41 17251749452272824097 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.98 11.26 2.41 1.13 10.34 0.38 0.29 0.75 -1.7 -3.54 -0.37 -0.27 0.23 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 815.569 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 75 91 66 21 72 29 73 22 3 65 64 11 51 45 31 82 53 58 23 61 26 87 67 25 41 93 77 30 48 12 80 83 55 49 40 2 88 60 85 28 94 17 38 32 10 39 90 89 81 24 63 19 7 15 47 57 79 42 35 9 68 84 6 18 92 76 95 54 52 44 70 20 59 13 71 27 16 33 78 43 8 14 50 37 56 4 34 46 36 69 62 5 86 74 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.65 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 17 0.06 18 0.66 19 0.45 2 -0.57 20 0.06 3 -0.57 32 0.15 33 0.15 35 0.15 36 0.15 4 0.14 42 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 18 anion 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings 20 1 0 1 0 0 0 0 1 3