6166 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 8 8 8 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 20 23 24 54 5 6 12 25 9 10 16 7 13 26 8 11 27 15 18 19 14 20 28 11 29 30 31 32 14 33 34 17 35 36 37 38 17 22 39 40 41 42 43 21 44 45 46 47 48 24 23 49 50 23 51 52 53 2 2 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 12 6 25 2 1 5 4 9 10 16 1 1 6 4 7 13 26 1 1 7 6 8 11 27 1 1 8 7 18 15 19 2 1 9 5 20 14 28 2 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 5.2407 -6.3202 6.1796 1.1102 2.0494 -0.2799 -0.9342 -2.3931 3.329 1.43 0.0036 1.9496 -1.1734 3.3743 -3.216 2.2985 -2.5642 -3.0437 -2.3895 4.5814 -4.5532 -4.4657 -5.1938 4.9808 0.9615 -0.1806 -1.036 3.2279 1.3919 2.0426 0.0581 -0.4072 1.6138 1.9148 -0.7294 -1.2516 4.0859 3.6703 2.7955 2.9327 1.3759 -2.497 -3.174 -2.8256 -2.6093 -1.8215 -1.9549 -3.4057 -4.9439 -4.8385 -5.0122 4.1986 5.1484 5.9974 0.248 -0.5516 -2.0595 1.113 -0.0147 1.0444 -0.3255 -0.48 0.3819 -1.3519 -1.52 2.373 2.1968 1.9207 0.7683 -0.0177 2.1049 -1.7396 -0.6473 -0.2621 -1.8018 0.7322 -0.5468 -1.5646 1.0024 1.1313 -0.3261 0.1287 -1.419 -2.1926 -1.6746 -2.444 3.1901 2.7324 3.1595 2.1879 2.2991 2.3479 0.894 -0.8642 -0.1118 2.2582 2.9298 -1.7543 -2.6561 0.1418 -1.6065 -0.6162 -2.6562 -1.9272 1.6373 -2.3146 -1.3868 -2.2882 -0.7329 1.0235 0.2736 0.389 -0.0895 -0.2516 0.1117 -0.4685 0.6797 0.3383 -0.2155 0.2063 0.2242 0.5741 -0.1246 -1.6204 -0.3903 0.1743 -2.0048 0.1717 0.0014 0.3673 0.5312 0.8319 1.4766 -1.339 1.2095 1.7441 1.4332 -0.0049 -1.2977 0.2061 0.8528 -0.8281 -0.0548 1.3191 -0.1669 1.5397 -1.9665 -1.9084 -2.199 -1.4745 -0.0017 1.2514 -0.2424 -2.5071 -2.3052 -2.4153 0.5653 -1.0477 0.6107 0.7041 1.8976 -0.6539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000181600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 13262397760683411285 11405975 8 18201997767534010906 11578080 2 16662881419776543535 12166972 35 17749113292030129796 12236239 1 17821732714887275868 12403259 226 18410284830963840408 12403259 415 18260539052252451124 12422481 6 17988647380398081495 12553582 1 18339066146937980241 12616971 3 17989200477522238078 12633257 1 16988562450207026521 12788726 201 17774457047877759624 13140716 1 18269272533473286067 13224815 77 18411695530230721381 13288520 33 18410011005360099100 13533116 47 18261110768851237130 13675066 3 18059850705314149912 13862211 1 18412541024729074831 14251764 18 18334855022569153026 14341114 176 18408605872328252632 15042514 8 18267585710848486160 15196674 1 18411697724795544329 15209289 33 18334855021730383035 15788980 27 18260264144285614231 17349148 13 17822011990977803018 1813 80 17458621259051705797 18186145 218 18115294678756680604 19141452 34 17775287209548048703 19591789 44 18411415145964661874 200 152 12829482671556097849 20028762 73 18202277034914265454 20261772 1 18201717387979649887 21150785 3 17095815364959960662 21267235 1 18409736144437949554 21279426 13 18337668595008584524 21682296 61 18200599077370326774 21792934 111 18411132529486857169 221490 88 18409448124369066184 22182313 1 17773604823085999332 22950370 63 18408042930901442800 23402539 116 18342731918720900902 23503953 91 16702018716281166228 23522609 53 18121251793980803444 23557571 272 18272658926065280669 23559900 14 18409440418749578048 296302 2 10592046868732656205 3004659 81 18187647973626228026 335352 9 18411134702144157893 350125 39 18410294704940367784 4214541 1 18410009905838188209 4340502 62 14908186364884541055 465052 167 18341615897993290822 5104073 3 18272088326743373001 59755656 215 18261672584437770559 7495541 125 18412263952178251704 9709674 26 18264487458642208803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.3 12.18 2.31 1.06 1.47 0.56 -0.45 -5.18 2.7 0.59 0.25 -0.15 -0.14 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1018.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 15 -0.28 17 0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 0.49 24 0.34 3 -0.68 51 0.15 54 0.4 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 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 3 donor 5 4 5 9 12 14 rings 6 4 5 6 7 10 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 21 22 23 rings 24 6 6 0 0 0 0 0 1 20