3045414 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 17 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 12 7 31 16 34 5 6 17 8 9 10 7 18 19 11 20 21 22 23 24 25 26 27 28 29 12 13 14 15 30 16 32 16 33 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 1 1 2 1 2 1 1 1 7 2 6 11 20 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 -1.1596 0.4168 -4.9282 2.6663 3.6898 1.3359 0.2608 5.0708 3.5349 3.5051 -1.1312 -1.829 -1.6812 -3.1107 -2.9628 -3.6776 2.7628 1.1382 1.1861 0.3797 5.219 5.8707 5.2017 2.6785 3.456 4.4169 3.4104 4.3805 2.6445 -1.1423 1.3305 -3.6761 -3.392 -5.1611 2.6053 -1.2798 -0.2594 -0.0409 0.0134 -0.0501 -0.1026 0.0102 -1.2192 1.2924 -0.1124 1.0672 -1.341 1.0179 -1.3902 -0.2108 0.7612 0.8378 -0.9365 0.7308 -0.8906 0.0384 0.8796 -1.1631 -2.1423 -1.3296 2.1784 1.4569 1.2581 -2.274 -1.2876 1.9318 -2.3533 -1.1878 0.7057 1.8858 -1.1228 0.5864 -0.4626 0.0021 1.0945 0.2015 -1.3598 -1.2878 0.5017 0.2994 0.1702 -0.2489 -0.3779 -0.5875 1.2088 -0.6052 -0.6222 1.7948 0.8088 -0.5473 0.8565 -2.0399 -0.7731 -2.0033 -0.6488 -1.9286 -1.9639 0.3057 2.2189 -0.4164 -0.6413 -1.2955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E782600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18342452677517599977 11543360 7 18342742961340190692 12119455 92 15140957357161548698 14252887 29 13830137200183399758 14911166 2 18411408536690235047 15295992 7 13984670290823339148 15775835 57 17240480312342603910 17134986 127 17402617342312578653 17959699 21 18040149626130105925 1813 80 14117529774097104168 18186145 218 17749114400163145300 187816 3 18335417980558432555 192875 21 18259987080789384684 19862831 5 18259703410524716182 200 152 18411135848720811276 20279233 1 17846781819230624958 20300324 65 18413390929810681704 20361792 2 14189569702686337778 20374829 77 17917422146990882111 20645464 45 12612754597104351833 20645476 183 17968087642957425867 20645477 70 17131558241494661750 20671657 53 17131837564286412536 20871999 31 18342450422907858517 22094290 60 18202565059926286561 22485316 2 16487255465071842206 228727 97 18334010571257248873 22926399 37 17821728342821571581 23402539 116 18341608192088764860 23402655 69 18187086152621315516 23557571 272 18131064914162955240 23559900 14 18340202003233526160 23598291 2 17973439906272941066 2748010 2 17904462345574213651 2838139 119 16443885195213746735 3082319 5 18341618092267813918 4028521 119 18186800266317637413 465052 167 12966841412250780085 474 4 17385444314994955450 5262128 65 18340507619968206700 58051976 378 18343585144529762670 9709674 26 18201167563657717286 9971528 1 17967813834987338500 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.42 9.1 1.77 1.26 4.54 0.92 0.15 -1.06 -3.63 -0.86 0.05 0.42 -0.2 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.573 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 15 3 6 11 14 5 16 10 12 4 13 2 8 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.36 2 -0.68 3 -0.53 30 0.15 31 0.4 32 0.15 33 0.15 34 0.45 4 -0.9 5 0.27 6 0.27 7 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 4 5 8 9 10 hydrophobe 6 11 12 13 14 15 16 rings 16 1 1 0 0 0 0 0 1 3