60193802 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 8 8 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 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 16 18 18 19 19 19 20 20 21 22 23 23 24 24 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 32 32 33 33 34 34 34 17 23 60 22 32 33 31 34 10 11 17 12 15 22 14 21 26 10 11 12 13 35 36 37 38 39 40 14 18 15 23 41 17 19 20 42 21 25 20 45 46 43 44 27 24 47 48 28 29 49 30 50 51 52 53 31 54 33 57 58 32 55 56 31 59 63 64 61 62 65 66 67 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 7 14 23 41 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 -1.7904 3.175 3.6516 5.7522 -5.299 -1.1868 2 -0.6514 -0.1855 -1.1733 -0.1112 1.1184 -0.7613 0.0771 1.5266 -2.9678 -1.9267 -2.0383 -3.4183 -2.578 -1.9424 3.2385 1.7862 4.0937 -3.2693 -0.143 -3.0189 3.7325 5.5784 -4.3527 -4.2281 6.0777 4.3431 -5.1084 -0.7703 -2.1462 -0.3816 0.8075 1.6124 0.9213 2.05 -3.7319 -3.058 -1.5512 -2.9564 -4.4641 1.2604 1.4765 3.9539 -3.3954 -0.5882 0.9392 -0.4128 -2.8702 5.7974 6.1418 4.132 2.6482 -5.2994 3.3206 3.887 4.1729 7.1694 5.696 -6.0595 -4.3638 -4.8777 -4.0476 2.0706 -1.4804 -0.2429 3.2224 -2.6553 0.0844 2.6289 -1.0001 -2.04 -1.853 -0.9353 0.4276 1.5082 1.499 -4.2824 -3.6539 0.8803 -5.6821 -5.4075 2.2765 -0.318 2.1292 0.7506 0.277 3.9853 3.0891 0.9272 0.4373 1.0792 2.4642 -0.6103 -0.1629 4.6349 -2.7126 -1.6708 -1.3534 -2.4294 -1.9124 -0.6403 2.0707 -3.5998 -5.4589 -5.7523 -6.2308 -5.9186 1.597 3.1772 1.6999 -0.8005 4.5284 3.9898 4.4576 4.1606 0.1194 1.363 1.8945 0.9543 0.6065 2.472 -1.1407 0.0724 -0.6731 -1.6147 5.0797 4.9206 5.0399 -1.732 2.606 0.451 -2.3298 -1.0572 -0.005 0.9435 0.3373 0.733 1.3071 -0.5569 1.55 0.4911 0.6231 0.9768 0.2868 -0.5779 0.079 -0.0126 1.2 0.0003 0.4313 2.3442 -0.1849 -0.2517 0.3227 -0.3756 -1.6597 -0.0013 -0.6293 -0.6874 -0.9911 -2.5332 -1.0976 2.0718 1.6396 -1.4918 -0.7029 1.5798 2.5871 0.2101 0.647 2.1695 1.1898 -0.824 0.1429 3.1443 2.3804 0.3319 -0.2215 -0.5147 0.1864 1.2704 -0.4058 1.0247 -0.1787 -1.9907 -1.8141 -0.8798 3.4795 -2.3397 -3.5888 -0.9272 -0.7852 -1.4086 -1.8484 -0.1063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.0082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17908131432997995272 10721379 63 17330282667080833997 10815517 723 18270412714969756227 11386260 185 17546713212448931943 11578080 2 17558825332795194616 11991303 11 18260554394134121415 12202916 173 17630595740309290158 12422481 6 17699308847214079843 12608794 3 11164339264912518364 12788726 201 18187640375075344731 13540713 4 18058159704250342600 13690498 29 18125458629206643062 13757389 114 18334305253168990677 13785724 45 17761504981776779555 14790565 3 18266456504001734249 15131766 46 15430899746496583446 15297060 5 18268716000059061001 15324884 4 17916859252998584304 15484559 13 17984686840930882573 15664445 248 16968026017079435053 15775530 1 17699271471970352816 15968369 26 18053087437941966335 1813 80 17838352017957170182 19301676 85 17764888896457897566 19301679 30 10015865392140939653 19319366 153 18051684443998238895 19958102 18 18125454012274659214 20101258 96 18118978128852228355 20587220 46 14897158538447832935 20775438 99 17914020283388630716 21344244 181 17987805094208728015 21781051 124 18261402109093221617 22182313 1 17986101044822959714 22393880 68 18129081378154706349 2260408 40 17263024930655811099 23366157 5 17328868699622505769 23559900 14 18343017809805525032 24180151 248 17834972136229524540 255183 451 17620765315535637007 3103668 31 18263077868595306815 38695281 34 18263645057095542373 4058900 60 18121784920302917137 4394409 98 17255995285485863342 4461854 278 18337127704972910899 57527358 35 16661798516586548384 59025328 239 16908310372349273239 70251023 43 17905899423798049674 9658208 31 18340476820541332465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.41 10.82 7.15 1.83 10.38 7.47 0.03 -3.58 6.07 -15.41 0.23 2.34 -0.28 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 26 10 23 17 3 25 28 24 4 12 15 22 16 20 11 13 21 18 19 14 9 2 8 5 27 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 -0.1 17 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.57 23 0.28 24 0.06 25 -0.15 26 0.26 27 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 54 0.15 59 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 14 18 21 rings 6 18 21 25 27 30 31 rings 6 4 24 28 29 32 33 rings 6 7 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1