5523861 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 9 8 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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 11 16 5 16 36 18 37 7 8 14 15 11 25 26 12 27 28 10 11 12 13 17 29 16 18 30 31 32 33 34 35 19 20 21 22 38 23 39 40 41 42 24 43 24 44 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 10 9 13 17 29 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 4.624 -0.7701 -1.5252 -0.0165 1.0728 -3.7808 -3.1515 -2.7288 -1.0004 0.3525 -1.8073 -1.4493 0.5281 -4.9718 -4.3045 -0.4543 1.5055 1.4144 2.6624 1.3932 2.6314 3.7175 2.4483 3.6105 -3.0143 -3.8515 -3.1221 -2.4627 0.3321 -4.6562 -5.7378 -5.4412 -3.5124 -4.7572 -5.0712 -0.5059 1.7062 2.7524 0.5161 3.5075 2.823 2.5173 4.6198 2.3678 -2.889 -2.1167 1.7796 3.6456 3.8777 -1.0434 -0.0026 -2.1057 -0.1695 0.3538 0.5232 -1.5015 1.7631 -1.7145 -0.3714 2.3752 -0.5221 2.7608 -0.6185 -1.2188 2.7543 -1.4196 -2.0199 -2.1202 -0.4345 0.8355 -2.7995 -2.6943 0.3425 -2.2173 -0.9785 -2.4668 0.137 -1.11 0.3763 4.3547 4.6506 -0.1068 -1.1495 2.4499 3.755 2.0909 -1.5034 -2.5615 1.0105 -1.6328 1.06 0.9584 0.2185 0.0603 1.0043 -0.2759 -0.2868 -0.7564 0.5509 -0.8111 -0.3196 0.7675 -1.2259 0.6429 -0.2801 -0.5215 -1.047 0.9191 -1.3718 -0.6103 1.3557 0.591 2.0052 1.1251 -1.0289 0.6109 -1.8555 1.6886 1.0364 0.1236 -1.7847 -1.8973 -0.9924 1.4881 0.3682 -1.9993 1.5549 -0.7916 -1.7745 -2.2326 -1.2087 2.2935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0054499500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.7605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17253449297238855747 1100329 8 18266746783576823881 11135609 187 18042975470510135156 11265709 11 18410856516737699946 11578080 2 17967800644241362340 12553582 1 18339935822034028143 12592029 89 18050291663192193121 12644460 14 18196105549725576059 12788726 201 18337119943139019566 13004483 165 18194102054408028250 13009979 54 17845674593530342931 13134695 92 18339913887904839357 13140716 1 18270124504735167713 133893 2 17613955945191797278 13533116 47 18192151710598093971 13583140 156 18189053260797167951 14178342 30 17914632552963168947 14223421 5 17976259363609098695 14787075 74 18261124010319442724 15042514 8 18122629344615812235 15475509 35 17751665336334570651 16945 1 18187368735514939405 17349148 13 17775280595472707015 17980427 23 17703784804426138705 1813 80 18342741792877451846 18222031 100 18273210889529477311 18393751 57 18195221504413495474 192875 21 18131062745599739167 19591789 44 17332251299478959151 20567600 347 17544465813889112179 20600515 1 18130788945038834083 20905425 154 18271256005168672364 21421861 104 18337393858535238449 22112679 90 18270979950260964152 229495 10 18190165957610169717 23366157 5 18119810459095867053 23419403 2 17699810061069906417 23559900 14 18410003368971875363 23598288 3 17610074373146120472 25147074 1 18200607968463994793 3091708 16 9283570861301064912 34934 24 17985834958408394829 484985 159 16958143095463173018 5104073 3 18198078044064789883 59554788 191 18339358561813819453 6138700 20 18195817482359817980 7364860 26 18197501924654545549 7471813 234 18340477915583633605 7970288 3 18409449159262051627 81228 2 18124029022928384072 90316 7 18268150846686507993 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.82 7.31 4.14 1.31 4.26 3.28 0.1 -6.16 -0.24 -3.93 -0.79 -0.08 -0.17 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.65 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.19 3 -0.62 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.45 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings 24 1 1 0 0 0 0 0 1 34