6880170 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 8 8 7 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 19 21 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 18 31 34 15 18 19 8 20 22 19 20 21 24 22 25 30 10 12 16 11 35 36 13 37 38 15 39 40 14 41 42 16 43 44 45 46 47 18 20 21 23 22 48 49 50 25 26 27 28 51 29 52 29 53 54 31 55 32 33 56 34 57 58 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 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 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 8 -1 4 30 31 55 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 2.1153 -5.9234 2.3187 -1.6557 0.3753 -0.9574 -3.2662 -2.496 6.0185 6.5135 8.0232 4.5333 8.7883 8.3472 3.766 6.8601 0.1998 1.6189 1.6599 -0.2998 -0.8873 -2.0244 2.5103 -2.1863 -3.3314 -2.3393 -4.5724 -3.5891 -4.7104 -3.7312 -4.7024 -4.5482 -5.813 -6.6145 5.9997 6.2673 8.2491 8.3537 4.275 4.2047 8.6146 9.8658 8.7056 8.8135 4.1066 3.9793 6.4693 3.3342 1.9013 2.9043 -1.4692 -5.464 -3.6822 -5.6901 -4.1254 -3.6634 -6.1042 -7.6442 -1.798 2.533 0.5527 0.7045 1.9534 -2.7339 -1.0969 1.7511 0.3366 -0.8257 -1.056 0.427 0.2604 1.2079 0.4941 1.2402 -0.4949 -0.6809 1.8004 0.785 -1.3846 -0.6153 3.047 -3.2483 -2.4359 -4.6311 -3.0476 -5.2294 -4.4343 1.6559 2.756 3.9582 4.5784 3.6709 -1.7465 -0.6436 -1.5611 -1.7248 1.2836 -0.4551 0.7337 0.0758 2.218 0.9087 1.345 -0.3966 2.0542 3.0143 3.9274 3.1661 -5.2708 -2.4386 -6.3108 -4.8871 0.7896 4.3698 5.5635 3.6821 -0.5138 -0.515 -0.4687 0.0695 -0.1633 -0.1337 0.2292 0.2159 0.461 -0.3636 -0.2539 0.6517 -0.3194 0.7964 -0.6644 0.9926 -0.2179 -0.4134 -0.3402 -0.1103 -0.1003 0.0772 -0.4143 0.015 0.1952 -0.009 0.3426 0.1394 0.316 -0.1912 -0.0247 0.5477 0.4104 -0.2425 -0.0627 -1.4168 0.694 -1.0567 1.2846 1.2175 -1.2943 -0.2431 0.5678 1.7426 -1.262 -1.267 1.5975 0.2994 -0.1852 -1.4275 -0.1467 0.4821 0.1169 0.433 -0.747 1.0115 0.7452 -0.5691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068FBAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.118 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265898132668105748 10319926 262 18342163510644625656 10411042 1 18050286174762721211 10940486 97 18261116287299111556 11136131 41 17899415277828089243 11297750 10 17984695877842883697 11443803 9 18187925033176150785 11445158 3 14201984322677416119 12107183 9 18262230011505789672 12788726 201 18045498866653391955 12977781 61 17916044411439749838 13008946 267 17620762687020842329 13248334 5 17546165200074663043 13540713 4 18129677321856959422 13540713 5 17969233402682412596 138480 1 17040638289622778079 14394314 77 18260544512189768112 15021287 119 17167868573061027636 15230672 131 18337669699274830186 15439362 3 18124877850553506983 15890870 6 18266737992201164653 15927050 60 18338514132230640811 19301679 30 18121223344095972171 19319366 153 18054502501423471549 20505436 4 17968374533380962827 20642791 105 18411702127295180969 21639891 77 18130227167922793409 23522609 53 17749970933234411148 23559900 14 18195238039056187922 23929065 36 18269260421892144155 3504750 166 18056482979067755399 3534868 343 17541103503221562029 4073 2 18411699881570480470 4144715 1 18337675342840193000 4403749 210 18130498739253213486 4409770 3 18409165546224005275 5028188 123 18408893954362643244 563151 97 17981889636280325169 6009941 240 18343582924348175184 6086070 43 16415181391761221474 6376802 90 18341901761677998702 6669772 16 18197220239804901079 6691757 9 18341335513527128785 6698420 124 18128545864114521729 9831232 110 18271820000028138494 9896288 288 18334861636386870419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.08 20.86 6.71 0.75 43.87 3.45 -0.05 -10.33 -2.23 -20.22 -0.55 0.5 -0.13 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1472.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 4 5 14 15 7 11 2 17 12 3 13 10 16 9 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.14 12 0.14 14 0.14 15 0.3 16 -0.29 17 -0.09 18 0.72 19 0.45 2 -0.28 20 -0.03 21 0.26 22 0.11 23 0.06 24 0.31 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.42 30 0.47 31 0.05 32 -0.15 33 -0.15 34 -0.01 4 0.51 47 0.15 5 -0.58 51 0.15 52 0.15 53 0.15 54 0.15 55 0.06 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.65 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 6 acceptor 1 8 acceptor 3 4 7 22 cation 5 2 31 32 33 34 rings 5 4 17 20 21 22 rings 6 24 25 26 27 28 29 rings 6 3 5 17 18 19 20 rings 6 6 7 21 22 24 25 rings 6 9 10 11 13 14 16 rings 34 0 0 0 1 1 0 0 1 1