60059963 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 18 26 17 20 52 23 8 10 14 23 53 54 8 9 11 12 10 17 15 13 34 35 16 36 37 20 38 39 19 40 18 41 21 22 23 19 42 43 44 24 45 25 46 27 47 27 48 28 49 50 51 29 30 31 55 32 56 33 57 33 58 59 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 -3.3797 0.1971 4.9481 2.233 0.695 2.7346 2.4208 2.0648 1.2325 0.1793 3.796 2.9277 4.3464 -0.1037 -1.2345 2.9508 1.1065 -2.009 -1.4362 4.4475 2.6207 3.3024 2.0933 2.6422 3.3239 -3.9851 2.9938 -5.4705 -6.2676 -6.0542 -7.6485 -7.4351 -8.2322 3.8633 4.4787 3.965 2.6209 3.7241 5.3389 0.3645 -1.6799 -2.0898 3.4725 5.1329 2.3464 3.5706 2.3855 3.5992 -3.7603 -3.6064 3.0111 5.009 2.548 3.4251 -5.8242 -5.4435 -8.2692 -7.8896 -9.3073 0.0683 3.6366 2.6525 2.7346 -0.4515 4.4888 0.7805 -0.4222 1.5168 0.7434 1.2198 -1.5462 2.2322 -1.4671 0.9177 -2.721 2.8264 -0.0615 -1.3017 1.6518 -3.9993 -2.5207 3.3479 -5.0775 -3.5986 -0.4242 -4.8771 -0.2346 -1.2364 0.9437 -1.06 1.1202 0.1184 1.6369 0.3622 -1.2181 -1.8839 3.1329 2.5694 -2.3685 1.8328 -2.0654 1.3383 0.7989 -4.1714 -1.5363 -6.073 -3.4432 -1.4906 0.1051 -5.7165 2.2532 4.9266 4.9385 -2.1579 1.7325 -1.8398 2.0379 0.2559 0.8821 -0.4813 3.0383 -2.8216 0.7601 -1.3722 0.0562 0.6275 -0.1703 0.269 -0.2609 1.0574 0.7587 1.2858 0.3139 0.0934 -0.7472 0.821 1.3279 2.1624 0.5434 -1.2414 -1.7765 -0.3414 -2.1263 -0.2981 -1.6763 -0.2025 0.3513 -0.6677 0.4399 -0.5791 -0.0255 -1.2673 -0.2884 1.193 2.056 0.7951 0.4349 1.6575 -0.0611 1.7327 2.5451 2.1836 1.5806 -1.6126 0.0089 -3.1653 -0.4359 -1.1833 -2.3652 3.9229 -0.4756 -1.9641 0.7192 -1.099 0.8716 -0.9408 0.0437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394713B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18338813268011931717 11135609 149 18193256517218686095 11297750 10 18048865317965698594 11763715 3 17559976332427546515 12539765 74 17845373435109476088 13533116 47 18131069308109710355 1361 2 18411139130192603979 13692114 37 17979344584525599051 13835254 42 18271805675500348993 14863182 85 18339363071481974828 14918310 93 18130795491001744982 15324884 4 17193727764387604842 15420108 30 17830728017552631348 15484559 13 18262529203322868718 15968369 26 18189349003249398122 17909252 39 18339924792742219066 18365409 1 17840858896073536406 1979834 28 18411410731007248856 20775438 99 18411410735440515655 21304303 282 17481132832159901132 21703447 108 18272082734764375730 22149856 69 18268165296069932995 23559900 14 18335710446029724514 255183 451 18269563732230055807 27425 322 17272840159699098184 376196 1 17826515753598081921 4017518 198 18199759201733169126 4093350 32 18343014489257378115 4144715 1 18334300843234206473 46194498 28 18259987063603844951 513532 50 18412831274149924246 5372103 7 16590029063784645862 70251023 43 18196656194081223410 9831232 110 18334577907206378631 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.69 15.86 6.05 1.88 47.98 3.36 -0.1 1.53 0.62 -12.96 -3.21 -3.15 -0.92 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1405.182 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 8 36 43 14 39 40 49 30 29 57 10 61 63 46 32 28 41 31 47 16 45 13 65 62 44 4 23 52 48 54 59 26 34 35 55 17 66 27 20 60 37 3 19 9 22 51 6 25 38 42 12 33 50 64 56 15 2 5 53 58 24 21 18 7 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 48 1 -0.36 10 -0.2 11 0.18 12 0.32 14 -0.18 15 -0.11 16 -0.14 17 0.66 18 0.08 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.33 51 0.15 52 0.4 53 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.8 7 -0.18 8 -0.33 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 16 21 22 24 25 27 rings 6 28 29 30 31 32 33 rings 6 5 10 14 15 18 19 rings 33 0 0 0 0 0 0 0 1 2