115340 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 16 15 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 7 8 9 10 11 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 25 26 26 26 21 22 4 10 11 12 16 17 18 20 25 21 35 23 36 23 24 42 43 25 19 33 34 24 37 38 18 22 23 20 21 27 19 28 20 29 30 24 31 32 26 39 40 41 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 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 16 3 22 18 23 2 1 17 3 20 21 27 1 1 18 4 16 19 28 1 1 19 14 18 20 29 1 1 20 5 17 19 30 1 1 21 1 17 6 24 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 -1.8281 3.5573 -1.145 2.2053 -0.3788 -3.0428 0.9512 -0.1595 -3.9545 3.417 4.669 3.8523 1.1716 1.2449 -4.6983 -0.2466 -1.5827 0.9729 0.9852 -0.3708 -2.5508 -1.0268 0.1644 -3.7925 0.6221 0.9639 -2.1597 0.9266 1.7794 -0.4878 -0.3745 -1.82 0.5051 1.2116 -3.3976 1.2317 -5.5734 -4.5276 0.0842 1.3288 1.7528 4.1121 5.6156 -0.0927 0.3086 1.0543 1.1572 -2.2872 -1.8598 3.3441 3.3448 1.054 -0.2963 1.4702 -0.6968 -3.5968 0.1166 0.1607 1.3954 -0.3116 0.4411 -0.5504 -1.2786 -0.5237 1.482 2.7868 0.3068 -3.2151 -3.7135 -0.4459 -0.1467 -1.2732 -1.8018 1.774 2.2359 0.7888 -0.568 -2.0457 4.2524 0.6742 -0.4442 -4.173 -2.8853 -4.4674 -0.9026 1.2176 1.8941 0.4376 -0.9407 0.2344 -0.0381 0.2642 0.6776 -1.3128 -0.8491 1.9308 0.6097 -0.637 -1.1416 -2.2903 1.1366 0.1224 -0.9009 0.1681 -1.0102 -1.0472 0.2785 1.4395 -0.2751 0.1126 -0.1172 1.2543 -1.8268 1.0922 -0.8755 -2.0071 2.2696 1.3712 -2.4889 -3.0449 1.1499 0.4361 1.1353 1.9333 1.7116 1.8671 1.1804 2.2644 0.658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C28C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.7819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 87.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18198921226926017707 10863032 1 18123466086250423657 11578080 2 17317330497193316638 12011746 2 18201727270937151596 12592029 89 18410011022698445155 12633257 1 17698965705280673608 13083527 12 18122609566444739219 13140716 1 18267875063259097169 13965767 371 16839146340875896769 14178342 30 18270136681246630491 14223421 5 18052258397251917550 14787075 74 17630322167560947571 14790565 3 18410863182796813084 15420108 30 18131061594316856503 16945 1 18411149026113186917 18981168 100 14978244913570782954 20028762 73 17913490417996656103 20511035 2 17626664160841768380 20600515 1 18341624762257469108 20645476 183 17977115865570321629 20691752 17 18195836022962682642 20905425 154 17980768142697892670 21330990 113 18335136449525938917 21421861 104 17973450905567894931 23184049 59 18341332274768151593 23419403 2 15903123544711496204 23559900 14 17976814286104918758 2748010 2 18123475973317782949 3250762 1 17833266415753266540 350125 39 18123754424742992455 589210 1 17761775065977020318 70251023 43 17910124508066421567 81228 2 17900843564348782657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.24 5.99 3.86 1.59 0.26 1.65 0.09 -0.96 1.66 -1.64 -0.1 -0.16 0.06 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 962.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.46 10 -0.77 11 -0.77 12 -0.7 13 -0.57 14 -0.99 15 -0.8 16 0.34 17 0.28 18 0.28 19 0.27 2 1.51 20 0.28 21 0.57 22 0.23 23 0.66 24 0.57 25 0.66 26 0.06 3 -0.56 33 0.36 34 0.36 35 0.4 36 0.5 37 0.37 38 0.37 4 -0.55 42 0.5 43 0.5 5 -0.43 6 -0.68 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 cation 1 14 donor 1 15 donor 1 3 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 23 anion 4 2 10 11 12 anion 6 1 3 16 17 21 22 rings 6 3 16 17 18 19 20 rings 26 6 6 0 0 0 0 0 1 2