54645135 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 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 7 7 7 7 7 6 6 6 6 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 34 34 34 35 35 35 12 14 17 50 19 30 34 33 35 11 19 47 9 18 20 19 22 52 10 21 13 14 36 15 16 37 15 38 39 17 40 41 42 18 43 44 45 46 48 49 21 51 23 24 25 26 27 28 53 29 54 31 55 32 56 30 57 30 58 33 59 33 60 61 62 63 64 65 66 1 1 1 1 2 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 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 6 14 13 36 2 1 12 1 16 15 37 2 1 14 1 17 11 40 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 55 56 57 58 59 60 61 62 63 64 65 66 0.5501 0.3168 5.4718 10.1182 -10.7214 3.4308 -3.4668 5.1492 -3.3813 -4.5689 2.749 -0.0848 2.1359 1.6925 0.8972 -1.2651 1.2772 -2.2765 4.7665 -4.7081 -5.3928 6.4122 -6.7569 6.6154 7.4545 -7.3251 -7.5209 7.8606 8.6998 8.9029 -8.6572 -8.853 -9.4211 11.139 -11.2394 3.5099 -0.4683 1.8527 2.8654 2.1114 1.2087 0.4192 -0.912 -1.7581 2.1398 0.83 2.8925 -1.8633 -2.6803 0.0736 -4.9727 4.4404 5.8116 7.3734 -6.7534 -7.1001 8.013 9.466 -9.0349 -9.4436 12.0367 10.8739 11.3956 -12.2851 -11.2365 -10.7199 1.8667 4.4752 1.6079 -2.8674 -1.6988 1.1143 0.4225 -0.3832 -0.7151 -1.3075 2.3202 1.7526 2.1174 2.7303 1.2296 0.8023 4.1963 1.3379 0.8463 0.59 -0.521 -1.0144 -0.8208 -2.2521 -0.3992 -0.3795 -1.5569 -2.8748 -1.022 -2.2597 -0.6746 -1.8522 -1.411 -2.1828 -1.2165 3.1075 2.7326 3.091 1.6791 2.5998 0.2096 1.1833 -0.1798 0.6472 4.8542 4.4248 0.4022 1.4188 2.3102 5.4125 1.4499 -0.8922 -2.7422 0.557 0.1865 -1.9083 -3.839 -0.4898 -0.3036 -2.4254 -2.8086 -2.0667 -1.2278 -1.5356 -0.1219 -1.6633 -0.6468 -1.5623 0.8927 0.0246 0.5905 -0.0734 -0.6745 -0.3081 -1.383 -1.3227 0.3548 0.6285 1.7422 -0.685 1.6753 0.4693 -0.5615 -0.543 0.2352 -0.1422 -0.5665 -0.2232 -0.2702 -0.8335 0.4702 0.9249 -1.1756 -0.7501 0.5537 -0.0565 1.2145 -0.886 0.3091 0.7491 1.8295 0.4223 0.9349 2.1607 2.4335 -1.6914 1.4173 2.6604 0.1288 1.4369 -0.709 0.4095 -0.5576 -1.5542 -0.2408 -1.4741 0.4575 -0.8302 -1.377 0.9675 1.6564 -2.1147 -1.2274 1.1074 2.1612 -1.5955 0.712 1.8055 0.278 1.8887 1.868 2.6839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341D18F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18409165498484344060 10625338 86 12607407667458211411 10930396 42 14405182859689756299 11135609 201 10303816462453084212 11409948 8 18129928041848989810 11411753 29 18261103080485991205 11421887 21 11386364799884208502 11421887 45 8502073116959940542 11456790 92 17489313018709228699 11607047 191 11671778261430937404 11607047 74 18043255841701733204 11672396 167 18342170125237958271 12013929 2 18187078465690061053 12047536 79 14044917918608296940 12144603 126 17703228533273632096 12539745 222 18131070385640599937 13383665 225 14924488751577141247 14202775 3 18262804094753829987 14359421 15 17895189966175182770 14675020 138 15626233437273790669 15219723 13 18408609172383181195 15320294 125 17489585675448116053 15419008 145 17704079469695874097 15538507 64 17488758762519305913 1754911 235 12107507030788296491 19301679 30 17274554126596407932 20105231 36 18187648033655823147 2026 5 18337951195235870486 20766409 102 10881669197464638967 20771845 65 18343020012855164464 20982279 24 17822305625972462475 21130935 74 18056193820757646019 21792965 96 17677330503724174013 22899556 105 18042120952327586962 22899556 56 17345481384058750817 24771293 8 10447920672613572704 25242607 90 18343009004736926458 25269216 80 17167577168583671413 255183 451 18334011709524582300 2851757 41 18341898446870737494 3918712 181 9079116648356883350 439807 62 18342176682982391206 4403749 210 10519691324414277917 44389302 135 17632296765532394198 5372103 7 9439402436724086052 54039377 194 18410573976561516565 54583773 228 11097861809451860177 5719381 82 18409164398787534698 57527295 17 17314221160147050496 57828716 42 18411420602208684166 6201320 215 17775293721694890353 9937071 3 18409728482290296331 9980921 7 9727628406814501483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.03 42.1 3.95 1.35 17.05 3.35 -0.23 -53.14 -9.85 -6.89 1.19 1.78 0.24 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.6 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 28 33 17 14 31 8 12 7 29 34 27 37 26 20 36 13 16 22 25 19 4 21 6 24 18 30 23 11 35 3 15 10 32 2 5 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.56 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.68 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.37 5 -0.36 50 0.4 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 1 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 35 3 3 0 0 0 0 0 1 3