3034011 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 53 8 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 30 9 10 4 5 8 6 32 33 7 34 35 7 36 37 38 39 9 40 41 42 43 14 15 12 13 19 17 18 16 20 17 44 18 45 21 46 47 48 49 22 23 24 25 50 51 52 26 53 27 54 28 55 29 56 30 57 30 58 31 59 31 60 61 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 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 11 12 19 13 16 20 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 6.9455 -2.9435 -6.2939 -7.5947 -6.5256 -8.5549 -7.8538 -5.263 -3.9209 -1.6544 2.3293 0.9609 2.6728 -1.2147 -0.8001 4.0741 0.0975 0.5122 3.424 1.6372 4.4433 4.1084 3.6934 1.3727 0.9704 5.1271 4.7121 0.3999 -0.0023 5.4289 -0.2876 -7.8471 -7.6394 -6.6206 -5.747 -8.732 -9.5231 -7.6954 -8.4476 -5.1642 -5.5175 -3.9515 -3.6764 -1.8449 -1.146 4.1705 4.8189 0.4329 1.1714 3.7871 5.4692 4.3857 3.8811 3.1391 1.9031 1.1822 5.6734 4.9304 0.1777 -0.5383 -1.0453 4.1635 1.4397 0.5754 0.3524 1.6312 0.3867 1.2301 0.9312 1.1108 1.0544 -0.1349 0.2731 -1.4572 0.968 0.7542 -2.0042 0.5761 0.3623 0.8838 -2.5176 -2.0761 1.2214 1.4343 -3.0995 -2.8898 2.1697 2.3829 -4.0962 -3.8865 2.7505 -4.4897 1.1538 -0.6051 2.618 1.6796 -0.6236 0.8126 0.6309 2.1068 0.137 1.8425 1.9309 0.1728 1.2217 0.8219 -3.0043 -1.3946 0.5173 0.1296 -2.7654 -2.4432 -1.1006 0.7734 1.1566 -2.8017 -2.4258 2.4415 2.8233 -4.5659 -4.1923 -5.2655 0.344 -1.1423 0.1087 -0.5218 1.094 0.6579 1.7184 -0.8551 -0.1639 -0.8819 -0.0777 -0.3541 0.0978 0.434 -1.9365 0.3267 0.6988 -1.6718 0.0225 0.0161 1.8036 -1.1193 1.2513 -1.2072 1.1657 -1.0262 1.3442 -1.2841 1.0888 0.2055 -0.1361 -1.228 -1.05 0.6227 1.8615 1.0452 0.3757 2.6228 1.9962 -1.6064 -1.4129 0.5612 0.3529 1.2806 -2.9639 -0.1154 -0.1964 1.7316 -2.5046 2.3444 1.9128 2.2924 -2.082 2.1427 -2.1075 2.125 -1.9259 2.3137 -2.2379 1.9826 -0.196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4B9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334580174848786868 10169797 241 18116444648030035203 10258939 38 17603578608932279437 11135609 201 18340762736588664584 11181472 205 18057328276588294689 11421498 54 17845088463511642963 12596602 18 18060422392227888705 12730499 353 18408043987431976388 12788726 201 17541366278753891464 14068700 686 18262234418200939781 14294032 229 18192996143558341544 14565420 104 18412260653385029080 146900 427 18272930514375474537 15324884 4 17243268584358972710 15392192 104 18410862084075469521 16992610 120 18264220269851157044 18365409 1 18195811992921777975 19319366 153 18342729706897178527 1979834 28 18186807958841616997 21049683 118 18196631081855259024 21197605 99 18408045122121539915 21521721 280 18411703196910888265 21623969 137 18262241015570892627 22149856 69 18042140791013745721 22224240 67 18335982055741005653 23516275 137 17345499062196564095 27425 322 18129665339045955180 283562 15 17686042196259060090 3178227 256 18337104545739292498 4073 2 18411143541935692491 4340502 62 18410290315488741373 5171179 24 17050760930032847504 54076057 255 16271926030220996257 5758199 1 18341333383318386125 6057620 51 18272367608057658385 6523845 18 18260834770052398268 70251023 43 17914628154758408790 7399639 24 18041549248407753677 9658208 31 18339929332997534876 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.05 19.01 5.36 1.58 38.95 6 -0.04 -24.61 6.22 -7.14 0.53 0.14 0.1 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1353.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 8 5 6 12 9 13 7 10 2 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.08 11 -0.06 12 0.03 13 -0.17 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.03 2 -0.36 20 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.08 31 -0.15 4 0.27 44 0.15 45 0.15 48 0.15 49 0.15 5 0.27 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 cation 5 3 4 5 6 7 rings 6 10 12 14 15 17 18 rings 6 19 22 23 26 27 30 rings 6 20 24 25 28 29 31 rings 31 0 0 0 1 1 0 0 1 1