54687266 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 11 12 13 13 15 15 15 16 16 16 7 14 8 15 10 16 11 23 14 7 8 11 9 12 10 17 12 13 18 14 19 20 21 22 24 25 26 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 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 -1.0129 0.3042 3.5891 -2.2561 -3.2106 -0.4419 -0.0546 0.575 1.2849 2.2775 -1.8789 1.9231 -2.7715 -2.3747 0.1693 3.8781 1.4855 2.7004 -3.8373 -0.255 1.1528 -0.4943 -3.228 4.9681 3.5112 3.5085 -1.9405 2.7234 -0.6914 2.0387 -2.5665 0.4287 -0.9091 1.3899 -1.3017 -0.3318 0.7211 1.0114 -0.2671 -1.6768 3.4554 -2.0839 -2.3633 1.7699 -0.0623 4.4354 3.6015 2.9461 2.0795 -2.1881 -2.6465 -2.4914 0.0901 -0.3119 -0.0234 -0.3004 0.2053 -0.1315 -0.0117 -0.2031 0.0241 -0.0568 -0.1605 -0.168 -0.0469 0.0953 0.9033 0.0961 0.1176 -0.2287 -0.0612 0.6684 1.3608 1.6096 -0.2996 0.1067 -0.769 1.0432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342762200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.4901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18409731793789111578 10967382 1 18410292484420787047 11680986 33 18339911736068331313 12032990 46 18410296908511863190 12382932 28 18340203003496312176 13027679 85 18411418397371150885 13140716 1 18411699859573333442 14614273 12 17467351123646593356 15042514 8 18265055725871079291 15475509 84 18126033622453701505 16945 1 18123185976651105639 17841504 4 18339080522283262211 193761 8 18337953518707292885 19591789 44 17115239061685805047 20510252 161 18054783988625396088 20559304 39 18193276527365328614 20645477 70 17975966885058421407 20871998 184 18272930488426303518 21029758 11 18341038649666479741 21501502 16 18337680826948894797 2334 1 18410574032638749550 23402539 116 18127397974196318645 23419403 2 17394960695629079492 23463225 33 18408606950623714614 23557571 272 18341342110987032246 23559900 14 18268705005902586506 2748010 2 18412255155831840004 3084891 72 18051404081080564255 3091708 16 9208708404494830664 3312278 4 18336547110328271338 43471831 8 17401482044805620312 458136 41 17542806642500822321 54173680 148 18337955575959535442 5493415 88 18410008879219470771 58554843 112 17906455776696982507 58807428 26 17041756492283679514 7364860 26 18052821639321052800 81228 2 18195255416551818304 8809292 202 18336267829879538322 9709674 26 18055069861881135694 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.93 4.98 3.43 0.66 2.64 2.02 0.04 -3.88 0.04 -0.99 0.62 0 0.2 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 647.713 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.08 11 0.05 12 -0.15 13 -0.14 14 0.71 15 0.28 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.36 23 0.45 3 -0.36 4 -0.53 5 -0.57 6 0.03 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 6 7 11 13 14 rings 6 6 7 8 9 10 12 rings 16 0 0 0 0 0 0 0 1 3