51180418 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 8 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 24 16 26 22 27 14 7 10 30 13 14 31 9 9 12 15 11 11 14 28 17 16 18 19 29 21 20 32 23 33 20 34 35 22 36 23 37 25 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -3.4626 2.5943 6.9909 1.2948 -1.5323 1.48 -2.829 -3.9926 -2.7817 -0.6744 -1.4651 -4.2984 2.8805 0.7475 -4.8664 3.4098 -5.4779 3.7325 -6.046 -6.3519 4.791 5.643 5.1138 -2.9387 -1.5827 2.1565 7.4649 -1.1513 -4.6452 -1.3038 0.9475 -5.7352 3.404 -6.7264 -7.2713 5.143 5.7739 -3.6235 -2.8307 -1.6634 -0.8877 -1.1562 1.6885 3.0001 1.4178 7.202 7.131 8.5581 -1.3531 -1.8317 -0.175 2.7881 2.6573 0.6115 2.3412 0.3818 1.0951 1.66 0.6193 -0.818 0.3997 1.7471 0.9052 -0.8184 -1.4946 1.4245 0.2287 -0.9712 -1.0119 0.0129 1.2312 -2.6515 -2.7822 -2.7515 -1.4445 -0.345 1.8373 3.5758 -0.1883 -2.4256 2.3964 0.636 -1.4968 -1.9793 2.0328 -3.4035 -2.8172 -2.6212 -2.0283 -3.7736 -2.2282 -3.3503 -3.4202 -1.6259 -2.2536 -1.4188 -1.2597 0.9382 0.1465 -0.7729 -0.6227 0.0842 -0.466 0.3181 0.0124 -0.262 0.1603 -0.324 0.1042 -0.3337 1.271 0.5303 -0.0132 -0.3076 1.5817 0.9397 0.5446 0.1327 -0.2935 -0.9913 -1.6514 -0.0596 0.5938 0.5337 1.7859 -0.9823 0.416 -0.5109 -0.6453 2.324 1.1804 0.8876 -0.614 -1.3979 0.0879 -2.7315 -1.2707 -1.4743 -0.8993 -0.4167 0.3906 1.6415 -0.0647 0.5388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030CF38200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18412269445013915136 11524674 6 17060339630235949583 11963148 33 18260260820620225194 12166972 35 17022626381703919332 12422481 6 18269285560773622835 12553582 1 18337377327337718181 12596602 18 17704074018411593536 12633257 1 17846501465245614369 13551218 46 18411141320952543771 14279260 333 18042113294422276426 14394314 77 18413392038413670665 14617045 38 18412268341286739915 14840074 17 18409452509377564727 14849402 71 18200030780779150280 15348495 7 16845285094433995304 15461852 350 12613045997961688384 15537594 2 18408040714735514259 15685185 35 17245570115826624484 16110190 28 18341335560697480479 17492 89 18118118070304267010 17780758 139 18059857255698660185 17857418 61 18408885152893309481 1813 80 17821739329595919597 18681886 176 18334290964783467608 20028762 73 18413106169854260006 20554085 129 16630255702172621081 21033648 29 14692307114227550665 21267235 1 18334582317783746416 21403212 168 18202290170089131953 21623969 137 18187093857639767947 21796203 349 18047223918176374329 229767 44 18272651276829136991 23522609 53 18119845527278187396 23559900 14 18335694009433053809 338550 245 18407762551415628230 351380 3 18334294283679766441 463206 1 18337112387784617603 5104073 3 17988361597448003368 559249 180 18410011035963174181 9953998 17 17988917895003186384 999808 66 17968105239432832179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 17.35 3.03 1.11 11.45 0.58 -0.01 5.26 -5.87 -0.62 1.14 -1.16 0.34 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.705 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 25 31 9 12 37 21 33 17 19 35 38 11 34 20 4 30 27 40 39 24 18 7 16 43 42 29 22 15 8 28 23 14 41 26 6 3 10 13 36 2 32 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 -0.24 11 -0.15 12 0.08 13 0.12 14 0.71 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.27 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.3 6 -0.55 7 -0.71 8 0.05 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 5 7 9 10 11 rings 6 13 16 18 21 22 23 rings 6 8 12 15 17 19 20 rings 27 0 0 0 0 0 0 0 1 7