70490115 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 8 8 8 8 8 8 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 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 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 18 18 18 19 19 21 21 22 22 22 23 23 24 25 26 26 27 27 28 29 30 30 30 31 31 31 19 20 9 25 17 20 25 28 31 11 13 17 16 24 10 18 20 12 14 14 16 17 19 15 32 33 34 16 21 22 35 36 37 38 23 39 40 41 42 24 26 27 30 28 43 29 44 29 45 46 47 48 49 50 51 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 2 18 10 20 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 -5.1152 -3.198 -1.9151 -5.6692 -3.1393 7.5606 -0.3632 2.0403 -3.5235 -2.4285 -0.0765 -2.7332 0.8749 -1.0423 1.9331 1.3692 -1.6456 -3.7327 -4.147 -4.8477 3.3022 -4.8373 4.0595 3.384 -3.0343 5.4612 4.1549 6.2028 5.5495 -2.699 8.2553 0.9356 0.8516 -0.8099 -2.8114 -3.9749 -4.3958 -4.3034 3.7763 -4.6856 -4.8632 -5.8252 5.9809 3.6686 6.0595 -1.763 -2.5723 -3.5134 9.3253 8.0094 8.0916 -0.9239 2.0539 -3.6887 1.2324 1.0456 0.449 -1.9869 0.6655 0.8007 -0.1941 -0.6505 -1.4886 -2.7684 0.2472 -1.7242 -0.4813 -2.5042 1.0152 -1.9602 0.3999 -1.8182 2.0185 -0.648 0.5798 2.0266 -0.6788 1.7251 0.4863 1.6875 3.4014 1.6812 -3.5389 -3.2199 1.288 1.4035 0.0728 -2.4076 -2.721 -2.7756 2.9601 2.2576 1.6218 -1.6155 2.6795 2.6336 3.7388 3.3759 4.0897 1.4659 2.4066 2.084 0.1412 0.0165 0.3039 0.4302 2.0942 0.0321 0.1007 -0.263 -0.5895 -0.3187 -0.1243 -0.1157 0.2997 -0.3356 0.1618 -0.088 0.1192 -2.0905 -0.1329 0.0502 0.2424 -2.3535 0.0671 -0.1851 1.3705 0.1381 -0.3556 -0.0371 -0.284 1.8639 -0.1583 -0.4746 1.2959 -0.531 -2.5432 -2.597 -1.1007 0.6388 0.4365 -1.8172 -3.4227 -2.1016 0.3308 -0.5502 -0.4308 1.4117 2.95 1.6243 -0.0703 0.6246 -1.1636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433980300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.8853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17966970517103805368 100830 39 18408885157483760260 10411042 1 17689156029847538819 10670039 82 18273495650667898296 11007060 377 17967534597040093602 12104220 1 18413669102464483068 12107183 9 17835805192660578282 12390115 104 18339374010679333502 12788726 201 17631737062658001713 13560911 43 18113611326349463529 13583140 156 17458070347706713088 13631057 29 18338232795003964123 13911987 19 18341600496314154509 14394314 77 18271814475703858713 14790565 3 18339084783286400288 14931854 50 18201715111447107685 15021287 119 17023183864459391572 15064981 113 17416674761903447052 15183329 4 18413113840849778222 15289351 153 18131061672591898944 18608769 82 18338238292256031283 19611394 137 17678753460015327747 21033648 144 18336261258405327335 21033648 29 17313949606359319749 21033650 10 17345496815791147016 21236236 1 18337953492837301374 21279426 13 18410577254587369662 21756936 100 18060143124073226657 22956985 138 16963245319395799123 23559900 14 18271519901366122672 283562 15 18408884062362643219 335352 9 18408322190809367126 350125 39 18409730698472211130 3545911 37 18409729582197406630 392239 28 18269573757305463483 4073 2 17968381268908281298 4214541 1 18336546105321761470 4258327 124 17604727684186310652 445580 37 18340780320832919316 5104073 3 18187646882034804530 6299153 45 18335699396028405546 6328613 192 18263087760052643388 9980921 221 18056227768301110212 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.79 16.43 3.28 1.28 27.11 0.81 0.13 -9.49 1.88 -2.31 -0.82 -2.4 -1.21 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1336.069 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 -0.14 11 0.08 12 -0.12 13 0.44 14 -0.15 15 -0.14 16 0.34 17 0.62 19 0.42 2 -0.43 20 0.66 21 -0.15 24 0.31 25 0.66 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.06 31 0.28 34 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.36 7 -0.47 8 -0.62 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 11 13 15 16 rings 6 1 9 10 12 19 20 rings 6 23 24 26 27 28 29 rings 6 7 10 11 12 14 17 rings 6 8 15 16 21 23 24 rings 31 1 1 0 0 0 0 0 1 1