59098234 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 8 8 8 8 8 6 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 18 19 19 19 10 17 11 30 16 18 17 18 7 8 12 9 20 21 10 11 14 22 23 13 15 17 24 16 25 26 27 28 16 29 19 31 32 33 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 -0.5883 -0.6775 3.4319 -2.5057 3.5708 -2.1958 -3.09 -0.7354 -3.0506 0.0237 -0.0513 -2.7505 1.4156 -3.9403 1.3436 2.0758 -1.9634 4.1023 5.5852 -2.8547 -4.1291 -3.4168 -2.043 -3.8257 1.976 -4.9772 -3.9267 -3.5939 1.8711 -0.0209 5.9012 6.0963 5.8508 -2.4039 2.402 0.0615 -3.6001 0.4483 -0.0906 1.1097 0.0031 1.975 -1.1603 1.1998 -1.2865 -1.1595 3.1989 1.2166 0.0388 -2.5227 0.2812 0.2887 1.6806 0.7858 1.3902 2.2987 -1.3977 -2.0838 2.9105 3.7943 3.8342 2.1476 3.1001 -0.6744 0.4483 1.1017 0.0428 -0.7502 -0.6801 0.3899 1.6243 -0.2169 -0.3478 -0.3465 0.9056 -0.2121 -0.5987 0.0254 -0.3207 0.7528 -0.7101 -0.5713 0.1695 0.5347 0.3095 -1.253 -0.5044 1.7597 1.1788 0.1303 -0.2111 0.5524 1.6711 -0.0687 -0.9066 -0.9136 -0.0988 1.2631 -0.3706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385C47A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341314657919729194 10382601 240 17900833647458648497 10411042 1 17978513362129996183 10493431 412 18339649923663041313 10967382 1 18264494970824930623 11132069 177 18408887304445097620 12382932 28 18409449171903008924 12390115 104 18200048247598207017 12500047 106 18342174436376950216 12633257 1 18338782426295111912 12788726 201 18046644552863078835 13140716 1 18049167958203789499 13214271 11 18342171202503882038 13544592 145 18128269882727731454 14178342 30 18409452496255519594 14420673 8 18120648042908858290 14790565 3 17689456896410673860 15042514 8 18334298681842510287 15209294 21 18271804566923421776 15295992 7 17703491252228057160 16945 1 18409739477406404967 1741750 31 18341897346614537803 17804303 29 18339643472542645110 19591789 44 17833000346866451359 20510252 161 18270123555235710563 20600515 1 18412269428404524836 20739085 24 17685234784381457381 21041028 32 18120945163807206531 212916 134 18269825433134851753 21452121 199 17762329623612038915 21501502 16 18117004492289032676 21731228 192 18267877094583286841 22112679 90 17968101962156442332 22182313 1 18129402469450722398 23402539 116 18341322388360026607 23419403 2 17686586419168530412 23557571 272 18272661159616833030 23558518 356 18117567433668622593 23559900 14 18341622469514780926 25147074 1 17969517072081046884 2748010 2 17611184862409787597 3091708 16 8910926558364588131 495365 180 17345183411974570102 5104073 3 18337956671054864418 58807428 26 18190461567139712603 6992083 37 18114187453526020389 7097593 13 18042106692835359522 81228 2 18336271244610699183 84936 182 17697035838661606449 90316 7 17968081015611846380 9862522 239 17896309217235053005 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.66 7.99 3.25 0.94 9.15 1.41 -0.16 -3.87 -2.43 -5.07 -0.58 0.32 -0.33 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.124 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 8 29 38 41 10 19 46 21 44 32 35 45 43 4 37 9 34 15 30 23 20 42 6 47 7 24 12 28 40 16 13 33 18 11 3 22 17 27 31 14 2 5 39 25 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.23 10 0.08 11 0.08 12 -0.14 13 -0.15 15 -0.15 16 0.08 17 0.71 18 0.66 19 0.06 2 -0.53 24 0.15 25 0.15 29 0.15 3 -0.23 30 0.45 4 -0.57 5 -0.57 6 -0.17 7 0.14 8 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 14 hydrophobe 1 2 donor 1 4 acceptor 1 5 acceptor 6 1 6 8 10 12 17 rings 6 8 10 11 13 15 16 rings 19 0 0 0 0 0 0 0 1 7