11957166 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 4 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 16 14 15 15 16 10 11 12 12 15 7 8 9 13 17 18 10 19 11 20 21 22 14 23 24 25 16 26 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 14 1 12 16 3 26 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 -3.6651 -3.8799 -2.419 0.3166 -1.7206 3.0428 4.5316 2.3887 2.3049 1.0025 0.9208 -1.1332 5.1712 -2.0421 -3.0953 -1.724 4.9128 4.8521 2.9419 2.7907 0.4536 0.3185 4.8449 6.2616 4.9066 -0.6677 0.3275 -2.2845 3.2334 -0.2674 -1.4516 -0.2415 -0.2273 -1.2951 0.7989 -1.2817 0.7592 -0.2811 0.4761 0.9042 -1.3463 2.177 -1.2542 0.2653 -2.115 1.6219 -2.0718 1.5032 1.5195 0.4658 -0.02 2.3382 -0.0909 0.025 0.338 -0.1032 -0.015 -0.25 -0.3302 0.3816 -0.8066 0.4412 -0.7171 -0.0252 0.8643 0.0314 -0.0146 0.2715 -0.3944 -1.2567 0.8286 -1.3215 0.9396 -1.221 0.9306 0.7692 1.8043 0.4724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B673AE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.3753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18343301432028064896 11132069 177 18334295340584567108 11806522 49 18334011739604508006 12173636 292 18340484452624097975 13140716 1 18046634678786071602 13296909 8 18411136918020312788 13760787 5 16587747530054222174 14144814 61 18335422305358364954 14178342 30 18335134237955073194 15375462 478 18410855481640006454 15442244 35 18119528734942682714 15536298 74 18338798906095214502 16945 1 18410586079874354343 1741750 31 18127412254524968185 17802600 8 18412260657690448192 17862501 102 18187640323756509690 18522853 276 18408322194138788044 19026448 4 17918277520093169534 19050596 39 18334582359984203184 200 152 18334288812192371567 20510252 161 18272373048699320283 20645477 56 18269281166188953761 21267235 1 18335149725491552567 22182937 141 18059300837868653161 2297311 6 18271259286618073430 2306618 200 17967522455130572701 23402539 116 18411412942741482303 23557571 272 18059582347357705516 23559900 14 18057321683359151862 26918003 58 17749112227131486771 3312278 4 18334858329272036123 3545911 37 18409168770715647126 4214541 1 18339080385234614388 5104073 3 18339079285765354394 573450 72 18261664888235522082 58051976 378 18413107242809814790 6992083 37 18041852696500395389 7832392 63 18265056821293188668 9709674 26 18271812254840905486 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.42 8.56 2.27 0.77 6.29 1.07 -0.01 -0.63 0.86 -2.93 0.32 0.44 0.1 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 650.265 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.24 10 0.21 11 0.21 12 0.83 14 0.12 15 0.92 16 -0.3 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 26 0.15 3 -0.85 4 -0.12 5 -0.66 6 -0.14 7 0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 5 donor 5 1 5 12 14 15 rings 6 4 6 8 9 10 11 rings 16 0 0 0 1 1 0 0 1 1