2833926 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 13 15 20 6 7 11 12 17 20 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 13 15 14 16 18 16 19 21 40 41 22 42 23 43 24 25 26 23 44 45 46 47 48 27 49 28 50 29 51 29 52 53 2 2 2 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 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 3.3689 -1.7462 -1.6036 2.0184 -0.7288 2.7377 1.9686 4.1675 3.386 4.1886 1.3595 0.0691 2.1936 1.5763 -0.5694 0.2429 -1.4697 2.3391 -0.333 -0.8801 -2.8216 1.7631 0.4286 -0.0957 -2.9522 -3.9184 -4.2046 -5.1708 -5.314 2.7789 2.2122 1.402 1.4535 4.7236 4.68 3.346 3.8978 3.765 5.2225 -0.8891 -1.5889 3.3822 -1.3722 2.3558 -0.0196 0.887 -0.6286 0.0102 -2.0986 -3.8242 -4.3163 -6.0349 -6.2893 -0.9009 -1.2977 2.8621 1.4077 1.2202 2.1004 2.1144 2.4025 2.4162 3.1618 0.231 0.1298 -0.9878 -2.3087 -1.2044 -2.4133 1.7213 -3.4669 -3.6765 1.878 1.0707 -4.7237 -4.8283 1.3245 -0.0954 1.6463 -0.6981 1.0436 -0.1287 1.4855 3.0287 3.0458 1.5156 1.4639 2.9878 3.0107 1.4772 4.1631 3.294 1.5605 2.8088 -3.4119 -3.7843 -5.6206 -5.8069 1.7962 1.567 0.2392 -0.5433 2.5624 -1.6098 1.4879 -0.5976 -0.5834 0.8883 1.9706 -0.2298 0.5598 0.8407 -1.5106 0.3962 -1.9938 -0.9291 -0.0215 0.3495 -0.2417 -0.0416 0.5535 0.3424 -0.6021 -0.2399 0.5296 1.7922 -0.7284 -0.0528 0.3315 2.9598 -1.4695 -0.1021 -1.5867 -0.2194 -0.9616 1.7471 1.0942 -1.3912 -2.2715 0.282 1.1677 -2.9132 -2.2388 -0.7849 -1.2664 -1.519 -0.5142 -0.5398 0.829 -0.207 0.477 2.998 3.8851 2.9259 -1.9703 0.4728 -2.1663 0.2659 -1.0535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B3E0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.3499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 17541663807305628198 11135609 187 18337113367638677812 11370993 70 18335695104485632052 12293681 160 18059580251292573688 12553582 1 17400095071307529498 12788726 201 17487337041336362267 13004483 165 16967164519337543379 13009979 54 17555170246838528635 13140716 1 18410008857655386019 13149001 5 17554042525907704889 133893 2 18190480267575161624 138480 1 18048593724954368310 13911987 19 18263935512728088813 14068700 675 18128806461503145250 14114211 68 18336847358591306549 14713325 29 17753335571178286051 19319366 153 18341602742244901415 20587220 17 18054823657649997425 20602899 9 18338810033991501180 20642791 105 17975971287277748944 22149856 69 18263380191564233881 22907989 373 17469883745554104542 23419403 2 17607563204678952691 23559900 14 18339068277352684859 238 59 18187939326056879350 266924 78 18119843289556819945 352729 6 18338802320467724874 394222 165 18040703805722905130 4409770 3 17977104892155739778 46194498 28 18041829607431042981 484989 97 18337398265108789410 6287921 2 18187086118235353325 6992083 37 17119736081507557473 9981440 41 18336823199157654008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 7.81 5.64 1.73 6.85 7.88 0.78 -6.08 -3.85 -5.33 0.35 0.19 -1.53 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.675 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 16 2 12 13 15 3 4 10 9 11 14 5 6 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 11 0.11 12 0.12 13 0.47 14 0.09 15 0.47 16 0.09 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 -0.14 22 -0.15 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.47 50 0.15 51 0.15 52 0.15 53 0.15 6 0.37 7 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 11 12 13 14 15 16 rings 6 14 16 18 19 22 23 rings 6 21 25 26 27 28 29 rings 6 4 6 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 1