61614560 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 14 14 15 16 16 16 5 5 6 6 9 15 10 11 13 9 12 14 10 17 12 18 19 15 20 21 22 23 16 24 25 26 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 13 7 20 15 6 16 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 -2.9797 -3.2654 4.4925 4.3952 -2.7623 3.9065 0.3013 -2.4393 -1.9165 -0.5463 -0.2215 -1.5918 1.7303 -3.9023 2.5361 2.2632 -0.1454 0.4264 -1.9817 2.13 -4.4748 -4.2415 -4.141 2.3425 1.2618 2.9701 2.0029 1.7081 -0.8636 1.3098 1.3691 0.2241 -0.718 -1.0438 0.2263 0.3892 -1.9881 -2.1511 -0.5488 -1.253 0.2265 1.1103 1.3821 -2.8608 -3.1479 -1.1386 -0.9336 -0.6944 -2.3078 2.1659 0.9507 0.9147 -0.9119 1.2447 0.122 0.4644 0.1476 0.134 0.2684 -0.1394 0.1035 0.3076 0.0254 -0.1784 0.4802 -0.3623 -0.2711 -1.4348 0.5048 -0.0089 -0.3666 1.304 0.5148 -1.2409 -0.5376 -1.1541 -1.8456 -2.249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AC29E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.6415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342736355881046944 11132069 177 18333730199902679132 11206711 2 18341885316864796543 12162725 195 18260552263771910830 12173636 292 18342459201578288517 14004511 7 18333450932865978706 14123255 52 18197501718855298817 14144814 61 18260263062317976058 14614273 12 18335136467201375031 14897335 6 18338795611401383927 15042514 8 18194686092841504299 15442244 35 18335136475859946026 15775835 57 18336548230945483633 16945 1 18341335612353470299 1741750 31 18271811181172622505 17802600 8 18337104669728588069 18186145 218 18271533000657458164 18522853 276 18336826501897573436 20300324 65 18201152243546042087 20510252 161 18272371992327373547 20645477 56 18413395336325593744 20645477 70 16916801669170388718 20671657 1 17980772532286435151 21501502 16 18340763720331035731 21524375 3 18408606937659678379 23402539 116 18342167925565511815 23557571 272 17988654033550368548 23559900 14 18131350774965835154 2748010 2 18268158560959903183 305870 269 18187926110363791122 3268164 11 18201431519335765871 4214541 1 18412543215304560778 474 4 17314793116984027196 5104073 3 18410290307473879002 559249 180 18337947879937804066 6333449 129 18342455937244653953 69090 78 18272649094943350862 9709674 26 18343308080458552518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.83 7.68 2.07 0.9 5.76 0.06 -0.12 1.61 0.19 -1.73 -0.1 -0.01 0.35 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 618.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 4 8 3 5 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.14 15 0.07 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.52 20 0.15 3 -0.52 4 -0.52 5 0.91 6 0.84 7 0.03 8 -0.14 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 7 8 9 10 11 12 rings 16 0 0 0 1 1 0 0 1 1