9908880 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 9 9 8 7 7 7 7 7 7 7 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 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 19 20 20 20 21 21 23 24 24 25 26 26 27 28 28 28 29 23 25 16 20 5 18 19 16 7 18 19 10 22 28 22 29 29 12 13 14 15 16 17 30 31 32 33 34 35 36 37 38 18 39 21 22 40 41 23 24 26 25 42 27 27 43 44 45 46 47 48 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 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 -3.316 -4.3664 1.9984 -1.2285 -0.2713 -2.2115 -3.1848 3.5526 3.5742 4.6581 2.7499 1.3132 3.4937 3.4116 2.8521 0.9222 0.2887 -1.04 -2.5797 1.6702 -3.2199 2.9366 -3.5687 -3.4892 -4.1077 -4.1871 -4.4566 3.1798 4.626 3.6812 2.9513 4.4817 2.814 3.5918 4.3957 2.4358 3.9049 2.377 0.4039 1.1034 1.0678 -3.2232 -4.4585 -4.938 4.0156 2.9392 2.3132 5.3932 0.0771 -2.8894 0.0585 1.3152 0.3644 3.2615 2.286 -2.6204 -2.4028 -3.2875 2.6971 2.29 2.001 2.2974 4.2215 0.8637 3.1495 2.6704 1.1302 -1.3133 -0.1563 -2.1116 -0.6408 -0.9156 -2.1599 -1.8851 -2.6447 -2.5303 -3.1258 0.9363 2.1098 2.4564 2.6303 1.2257 2.7742 4.561 4.5324 4.7729 4.2181 -1.4608 -1.6719 -0.5521 -2.2624 -3.6136 -2.8603 -1.4906 -3.1751 -3.5484 -2.3942 2.0802 -0.1742 0.0798 -0.0642 0.3412 0.2573 0.6553 -1.519 0.2908 0.1119 0.1108 1.2661 -1.2195 0.2903 -0.045 0.247 0.2336 0.1019 -0.3255 -0.0295 -0.4278 -1.2899 1.1091 0.987 -1.4119 -0.2734 2.0452 -1.0337 1.1079 2.2131 1.4098 -2.0768 -1.3332 -1.3118 1.2465 0.2923 -0.5301 0.3701 -1.2539 0.5183 2.0988 -2.3933 -0.3681 2.6678 2.28 2.2098 -1.6652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097329000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.089 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18050282871072728884 1100329 8 18194968439711841833 11135609 12 18408323280718236585 11135926 11 18196083567745481477 11227688 84 18124879207636968687 11578080 2 17677036954770922244 11991303 11 17323238590499135396 12107183 9 18199488579859130433 12553582 1 18121496847655092154 12788726 201 17614851708482885274 12969540 37 18408321073484600902 13140716 1 18270403780535492449 13257819 37 17682984424136041516 13911987 19 17832140902615585901 14251757 5 17976548216954261886 14508693 111 18115581544339828994 14844126 61 17904202525232168954 14863182 85 17975987779583576268 17492 89 18412822490926102791 17909252 39 18340219565207054506 20028762 73 17262728079801635935 20101258 96 18269004093716998462 20693207 138 18040994046934004119 20775530 9 18261396628567505151 21315759 227 18187642535227142026 21458453 9 17984953009245907714 221490 88 18410863152720563598 22440779 20 17170714075474163185 23366157 5 18260833687526109596 23559900 14 18339351981385962009 25222932 49 17839460334558073687 3383291 50 18198618827554676647 3737641 26 18268164212914844271 4280585 95 18192418685358433674 463206 1 18193844747481336772 5265222 85 16107576173382978718 5486654 36 18337682892844183491 57307002 85 17387984328293692369 613672 6 18267006272515797326 6669772 16 17981894348228200964 6673363 416 18270129990758884422 86090 222 17759540140921426251 9709674 26 18410288103865615297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.52 10.22 5.66 1.48 4.33 0.42 -0.02 -8.76 0.2 -6.02 -0.66 0.49 -1.09 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 59 49 74 81 60 41 71 46 80 79 13 31 43 75 30 64 29 28 77 47 62 54 15 34 27 19 76 53 63 36 33 39 67 22 51 61 55 56 32 66 57 11 5 44 40 18 12 6 37 9 69 52 50 45 35 38 10 42 7 68 70 20 26 48 8 21 16 14 25 17 2 78 3 58 1 65 72 73 24 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 -0.71 11 0.14 12 -0.12 16 0.59 17 -0.11 18 0.14 19 0.13 2 -0.19 20 0.46 21 0.05 22 0.01 23 0.19 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.26 29 0.37 3 -0.43 39 0.15 4 0.51 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.65 6 -0.34 7 -0.34 8 0.31 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 3 4 6 18 cation 3 4 7 19 cation 3 8 9 22 cation 3 9 10 29 cation 4 11 13 14 15 hydrophobe 5 4 6 7 18 19 rings 5 8 9 10 22 29 rings 6 21 23 24 25 26 27 rings 6 4 5 12 16 17 18 rings 29 0 0 0 0 0 0 0 1 1