70499688 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 53 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 24 24 24 25 25 25 10 10 35 22 24 23 25 8 12 14 14 19 17 19 9 13 26 10 27 28 11 12 29 30 31 32 16 33 34 15 17 18 20 36 21 22 37 38 39 40 23 41 23 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 5 9 13 26 3 1 10 1 2 9 11 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 -5.0303 -4.3329 2.9399 5.0326 -1.2053 -0.3652 1.9905 -2.3947 -3.3456 -3.6672 -2.3735 -1.4399 -2.0172 -0.1057 1.1665 -3.237 2.2144 1.4124 0.713 -3.5437 3.5022 2.7091 3.755 1.8097 5.813 -2.914 -4.2879 -2.8897 -1.8438 -2.5843 -0.4983 -1.8548 -1.4023 -1.4035 -5.2107 -3.8981 0.5674 0.5392 -4.4398 -2.9142 4.3336 2.1783 1.096 1.3408 6.8012 5.35 5.9329 -0.2694 -2.5743 -2.4174 -0.6017 0.1842 2.3167 2.782 0.5904 -0.6126 -1.3547 -1.7138 -0.5231 1.0833 1.0571 0.5886 1.4174 1.5163 -0.7322 3.1134 0.8413 1.0842 -1.1371 -0.2276 -3.2838 -1.127 1.3939 -0.3122 -1.3349 -2.4822 -2.1833 -0.9007 0.1738 0.3322 1.9896 -2.3331 2.1869 -1.4061 4.1344 1.1324 0.0743 1.7829 -4.2607 -2.942 -3.4363 -1.3852 -2.0317 -0.3785 2.0827 0.5122 -0.8431 -0.6213 0.4953 0.9859 0.7833 -0.2834 -0.4563 0.8432 1.572 1.7643 -1.6889 0.5879 0.2721 -2.4868 0.3886 -0.1415 1.0605 -3.6545 0.081 -0.4425 -0.331 -0.9302 0.4506 0.2551 -0.9313 -1.1505 0.9907 2.5413 2.184 2.503 -2.2023 -1.625 0.1707 -2.0965 -0.2228 1.3777 -4.1916 -4.0919 0.1617 -1.2603 -1.6877 0.0481 0.0604 0.8574 1.2402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433BD6800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.4129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17765461772200980177 11227688 84 18201159845601922142 11582403 64 16751485809135470433 12236239 1 16917355839572184091 12553582 1 18201440233924843654 12633257 1 18340498845139128443 12714826 92 17894918425309484393 12788726 201 17769924680369523096 13140716 1 18129382773289507978 13402501 40 18335145327186533435 13911987 19 18412829114324570196 14251757 17 18188767224216535479 14251764 30 17024048110436761123 14294032 229 16299492896201439373 14790565 3 17476652343841994184 17357779 13 18342452604582504644 1813 80 17314524806245271147 19433438 38 18114184116283670446 20028762 73 17774727587999941278 20511986 3 17060335215199304177 20600515 1 16663454574735692601 20645477 70 18269539688876167925 20693207 138 18261394502389856092 21033650 10 16589446180686873398 21285901 2 17969221299696381567 21304303 282 17613416867067988244 22112679 90 16200151057778831297 22182313 1 18263348351922577008 23526113 38 18264753386032434749 23557571 272 17821447945781419261 23559900 14 17968372450411727920 23598288 3 16845301557439448593 238 59 18124282078317585303 46194498 28 17968104169611461524 5104073 3 18057901310216923579 57527295 17 18195502836854197733 6049 1 18260821657195989477 9709674 26 17910681969151468990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.87 10.03 3.01 2.32 3.88 0.17 1.93 4.55 -0.33 0.65 -0.03 -3.88 -1.02 3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 68 89 63 55 31 78 60 25 52 69 59 50 21 41 73 66 36 62 37 80 47 27 39 81 40 86 28 56 84 12 65 51 76 34 70 90 35 49 44 54 48 33 29 20 11 77 57 58 64 61 19 15 8 71 43 13 67 45 92 85 16 17 53 10 75 72 46 30 74 22 1 82 83 32 23 14 9 24 6 87 42 7 3 79 91 18 5 38 4 26 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.47 12 0.37 13 0.14 14 0.41 16 -0.29 17 0.31 18 -0.15 19 0.47 2 -0.68 20 -0.3 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 14 cation 3 6 7 19 cation 6 15 17 18 21 22 23 rings 6 5 8 9 10 11 12 rings 6 6 7 14 15 17 19 rings 25 2 0 2 0 0 0 0 1 1