122850 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 20 20 7 12 8 27 10 13 31 18 32 21 33 8 9 22 10 23 15 16 11 12 13 14 17 18 24 19 25 20 26 18 28 21 29 21 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 7 1 8 9 22 1 1 8 2 10 7 23 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 0.0871 -0.8955 1.7905 4.1551 4.3418 -6.1509 -0.6377 -0.2104 -2.1142 1.2728 2.0872 1.4474 3.4822 2.2083 -2.9541 -2.6259 4.2366 3.6012 -4.3117 -3.9835 -4.8264 -0.4395 -0.3832 1.7108 -2.5678 -1.9839 -0.6544 5.3225 -4.9577 -4.3782 3.5356 3.7416 -6.5822 -0.9046 2.6382 2.8291 1.7534 -2.9879 -0.8501 0.2472 1.5079 -0.0468 1.7205 0.4923 -0.7491 0.569 -1.9192 -0.1217 -0.2404 -0.6041 -1.8458 -0.3916 -0.5102 -0.586 0.3682 1.4364 -2.8862 0.0276 -0.1966 3.4015 -0.5524 -0.448 -0.6632 2.4984 -3.7532 -0.8659 -0.0465 0.1698 -0.0647 -0.0295 0.0462 -0.2877 0.4131 -0.3407 0.2258 -0.1307 -0.045 -0.0241 -0.0137 -0.0072 1.335 -1.0556 0.0216 0.02 1.1621 -1.2285 -0.1197 1.4885 -1.4206 -0.0057 2.3396 -1.9309 -0.3826 0.043 2.0342 -2.2292 -0.05 0.0411 0.584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DFE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.7432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266177228380283062 10622 236 17915714622682375303 10967382 1 18410294752738577632 11471102 20 18408604798597010436 11796584 16 17095240328282708227 12107183 9 17983306919678836417 12236239 1 17846501461145656915 12363563 72 18263370208989722522 12553582 1 18412827967125241950 12670546 56 17775004604810413697 13134695 92 18410854373507139621 13140716 1 18051410966266801744 13533116 47 18271806852230846419 13544653 18 18335425633868355077 13862211 1 18410011001614238730 14386348 63 17821449084179795971 14576447 43 18128526249088311175 14790565 3 17904772424759783476 15196674 1 18410292471583624181 15375462 189 18131351920693370736 15848702 151 18413392012369183119 16945 1 18410295847876272736 17349148 13 17489867159415524927 17357779 13 18187355515616327781 17492 89 18195806271893840398 1813 80 18271819968649401606 18222031 100 18272371944977484798 200 152 18343299271611756369 20028762 73 18201433653740567486 20645477 70 18334289881312031015 21065198 48 18131077017375228281 21267235 1 18412550881768813438 21279426 13 18189327979663617741 21641784 216 17969522454176586548 221357 26 18261383443645537317 221490 88 18335984156248557972 22182313 1 18262498335108452276 22224240 67 18200020893821878752 2255824 54 18269840968168613580 23175994 123 18113340808440544581 23402539 116 18339640023288540403 23559900 14 17458069269770310442 25147074 1 18267883704564731768 2748010 2 18266170635462851228 2871803 45 18186802444050718138 312423 11 18339092475509465422 314194 84 18342737442460735135 33824 294 18409165549975413336 345986 75 18059573538300271200 34934 24 18340200916363856198 46194498 28 17604427517802130229 465052 167 18343025497169133575 474 4 18125720329616021264 5104073 3 18340487763938544593 5281201 14 17966969413413287845 5283173 99 18042676213951886029 573450 72 17275388698934606555 602551 16 15195277685718370717 77492 1 17775010128364929945 7970288 3 18338514119140387419 9709674 26 18333734610844323267 9981440 41 17047936293161732153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 10.44 2.41 0.91 7.47 0.6 -0.04 -4.86 0.2 -3.33 0.04 1.07 -0.09 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 882.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.42 11 0.09 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.08 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.42 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 10 11 12 rings 6 11 12 13 14 17 18 rings 6 9 15 16 19 20 21 rings 21 2 2 0 0 0 0 0 1 282