446625 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 16 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 8 9 12 35 15 36 16 37 15 16 9 10 22 10 13 14 11 19 15 20 12 16 21 17 18 23 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 2 2 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 1 1 9 1 7 11 19 1 1 10 7 15 8 20 2 1 11 9 16 12 21 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 -0.4119 1.1533 -3.7669 3.1439 -2.8688 2.7959 -0.6389 -2.0497 0.3823 -1.6569 1.538 2.1879 -2.7378 -2.8845 -2.8031 2.5424 2.8628 3.212 0.7461 -1.2486 1.1307 -1.0698 -2.8168 -2.1922 -3.7595 -2.4187 -3.0479 -3.8759 2.1498 3.2716 3.6848 2.7605 3.5431 4.0931 0.7073 -4.5287 3.7862 1.9793 -2.2785 -0.8846 1.5429 -2.1199 1.8982 -0.6631 1.2191 0.3881 -0.2329 0.1233 -1.2854 1.9053 1.3827 -1.1889 1.2718 -1.4178 -1.6398 0.463 -0.334 0.1663 -0.7445 2.9874 1.7502 1.5422 0.9192 2.4418 0.9304 -1.2846 -2.4277 -0.707 -1.5542 -2.6798 -0.9924 -2.2287 -1.5001 2.2804 0.3176 -0.0917 -1.1036 -1.3149 0.5886 0.8942 0.6546 0.0212 0.7212 -0.3082 -0.239 -0.0813 -1.1588 1.2992 -0.2003 -0.1252 1.2928 -1.1663 1.7515 -1.3232 -1.2616 1.5759 -0.9972 -2.0967 -1.3052 2.1758 1.5333 1.1815 2.1129 1.4214 1.4211 -2.161 -1.066 -1.1279 -0.9545 -1.0481 -1.2391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D0A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.1983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.103 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18409736123147729684 10922523 26 18188209775863435045 12553582 1 18124318198982104906 12932764 1 18114469950414575896 13140716 1 18411700941625523858 13296908 3 17846776269763684886 13380535 21 18339936955968535513 14115302 16 18128818542881918393 14178342 30 18341890818074870537 14223421 5 18411982502506867661 14614273 12 18335127726732164789 16945 1 18123469380084027952 18186145 218 18261676986646672126 20600515 1 17836909124046766850 20645477 70 18271800246434216191 21069387 34 17058351588416155533 21501502 16 18411702071302246545 21524375 3 18120658187267630900 221490 88 18411991264688986214 2255824 54 18187370904763645722 22802520 49 18341897363704801097 23184049 29 18338511933206579920 2334 1 18410855490198233729 23552423 10 18335984181490906042 23557571 272 18271793606129615152 23559900 14 18126840509306816506 23598291 2 18341903934909864093 2748010 2 18411698794152450848 2871803 45 18339922735336840007 3082319 5 18410294709229703213 312423 11 18411145727045651043 3248919 1 18059848416128255553 45790113 53 18048042865566032705 5262128 65 18059028185081081830 58051976 378 18337105799568633772 7364860 26 18273214175643337752 74978 22 18267022764936389217 7832392 63 18197501718538391376 93112 12 18337670798031525213 9709674 26 18412821378482067927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.95 6.25 2.58 1.21 0.28 0.08 -0.02 0.84 -0.96 -0.1 -0.03 -0.11 -0.13 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 677.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 2 6 12 11 9 13 10 3 5 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.46 10 0.33 11 0.06 12 0.28 15 0.66 16 0.66 2 -0.68 22 0.36 3 -0.65 35 0.4 36 0.5 37 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.9 8 0.23 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 12 17 18 hydrophobe 3 3 5 15 anion 3 4 6 16 anion 3 8 13 14 hydrophobe 5 1 7 8 9 10 rings 18 3 3 0 0 0 0 0 1 1