9949202 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 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 20 21 21 21 22 22 24 24 24 9 10 11 22 23 23 11 23 32 7 8 11 25 9 12 10 13 14 15 16 26 17 27 18 28 19 29 18 30 19 31 33 34 21 22 35 36 24 37 38 39 40 41 42 43 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 34 35 36 37 38 39 40 41 42 43 3.83 0.2209 -3.5732 -2.6003 -1.3263 1.0211 1.876 1.8334 3.2109 3.1705 -0.0474 1.342 1.2566 3.9953 3.9148 2.1274 2.0021 3.4528 3.3299 -5.928 -7.3382 -4.868 -2.5094 -8.3931 0.5857 0.3083 0.2205 5.0313 4.9524 1.7042 1.5459 -1.4236 4.0636 3.9095 -5.7912 -5.7762 -7.4955 -7.4624 -4.972 -4.9709 -9.3952 -8.3169 -8.2838 0.0369 -0.0283 -0.032 -0.0278 -0.0318 -0.0097 -1.2459 1.2547 -1.1541 1.207 -0.0308 -2.5088 2.4994 -2.3044 2.3831 -3.6561 3.6726 -3.5539 3.6144 -0.033 -0.0158 -0.0308 -0.0303 0.0255 -0.0157 -2.6057 2.5621 -2.2326 2.3457 -4.6292 4.6315 -0.0323 -4.447 4.5276 -0.9142 0.8362 -0.9059 0.8584 -0.9234 0.8649 0.0358 -0.851 0.9232 0.3063 1.7497 -0.133 1.9477 -0.0011 -0.5027 -0.4003 -0.3963 0.0077 0.0122 0.5514 -0.6974 -0.6896 0.1312 0.1408 -0.5803 -0.5675 -0.1639 -0.1499 -0.6134 -0.0303 0.4789 0.7244 -1.1242 -1.5115 -1.0202 -1.0129 0.4518 0.4619 -0.8116 -0.7956 -1.0128 -0.0708 -0.0527 -1.2525 -1.2657 0.5899 0.6194 1.1067 1.1025 -0.6843 -1.7757 -1.7412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097D01200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.4973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122343476537027870 10595046 47 18343582971809002197 10693767 8 18059306366140228086 10835480 77 18336263527160765905 11069576 57 17917994928219740799 11135609 127 18341884234760488725 11135609 149 18119504575873150911 12107183 9 17910686363050810305 12166972 35 18201719496977533907 12730499 353 18337401551211678601 12788726 201 17180541278105842674 13140716 1 18266454503179106696 13533116 47 18272932709230116619 13773456 30 18336826510746412987 13955234 65 18411421730265487139 15420108 30 17904470059251854160 16993427 108 17680409066887470682 17138139 8 17342642689436823711 17844677 252 18339084792335524125 1813 80 17984998002864442134 19427546 62 18265332983231836815 20157964 124 18410575115424318733 20554085 129 17844516898413443504 20642791 105 17765147659340116792 20645477 70 18407759222531305659 21285901 2 17894628132532975741 21304303 282 17408228622806077300 2132832 1 18201159828337143457 21344244 78 18129648717189541248 21403212 168 18270956955992823600 221357 26 18187925037233721637 23081809 10 17846781802778450897 23419403 2 17823398454187702116 23559900 14 18409452496313496779 23845131 108 18194117653919099386 25147074 1 17846230912634475745 255183 451 18056768632741300950 2748010 2 18051398584392597140 3004659 81 17917997148823061191 3060560 45 18340498845734675092 335352 9 18411986888655044372 3380486 145 17690023145099393208 4073 2 18187930642424694131 439807 62 18201711908741675687 44555599 121 18200883868985079841 46194498 28 18334572426305148717 474 4 18340210803172914880 495365 180 18339641269092982464 5309563 4 18122627150125537526 59682541 52 18335419046137674647 6025842 7 18412263951835256487 6443956 14 18264213513170396860 8272917 22 18411985779603857516 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 14.29 4.22 1.03 47.21 0.2 -0.33 -0.31 2.96 -9.45 1.1 0.77 -0.01 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1000.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 13 29 23 36 10 44 41 15 22 39 16 2 25 45 31 35 12 19 21 43 40 18 33 7 38 5 32 6 28 26 8 3 27 11 9 14 30 4 17 34 37 24 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.17 10 0.08 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.28 23 0.78 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 4 -0.57 5 -0.49 6 0.35 7 -0.14 8 -0.14 9 0.08 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 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 donor 6 1 6 7 8 9 10 rings 6 7 9 12 14 16 18 rings 6 8 10 13 15 17 19 rings 24 0 0 0 0 0 0 0 1 3