26903 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 7 7 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 3 4 5 13 14 38 8 9 19 10 11 20 6 21 22 7 23 24 12 13 25 26 27 28 29 30 31 32 33 34 35 36 14 15 37 16 17 39 18 40 18 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 -2.3091 1.4595 -2.3697 -3.638 -1.7655 -0.3412 0.6111 -0.9735 -3.3135 -3.5627 -4.2065 1.9936 0.3125 2.5021 2.8637 3.8428 4.2072 4.6872 -2.7113 -4.3444 -2.4006 -1.6711 -0.0131 -0.2069 -1.0561 -0.7148 -0.1839 -4.3563 -3.3328 -2.9986 -4.5119 -2.7839 -3.3987 -4.5663 -5.0791 -3.4812 -0.5835 1.5328 2.505 4.2173 4.883 5.7344 -0.0457 -1.8513 1.1371 -0.6439 0.2994 0.8751 -0.055 1.7219 2.1649 -1.9138 -0.9382 0.181 -1.3124 -0.9614 1.2602 -1.0789 1.1567 0.0043 0.8803 0.0049 0.9728 -0.5985 0.8394 1.9436 2.2353 2.6033 1.0245 1.8445 3.0473 2.5458 -2.4607 -2.5971 -1.7103 -0.0433 -1.5978 -1.4544 -1.9126 -2.7716 2.1655 -1.9757 1.986 -0.0547 -0.0092 -0.4333 -0.8694 0.1268 1.2999 1.1969 0.5569 -1.0638 -0.2535 0.9697 -1.2578 0.3163 0.0849 -0.3055 0.5685 -0.6892 0.1904 -0.4287 -1.8773 0.6576 1.8866 1.923 2.2541 1.0654 -2.0414 -0.4767 -1.3289 -0.193 -0.9078 0.7219 0.917 0.6146 2.0323 -1.7751 -1.1764 -1.8978 0.0754 -0.8445 1.05 -1.1713 0.3824 -0.7142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000691700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18041550347966899429 10608611 8 18410008810563511920 10646746 165 18259983747815212836 11089746 13 14634868695559137398 11405975 8 18338234834727613112 11615757 297 17918276454434838952 11640471 11 15286187381698921789 11759241 127 18260546761897868460 12119455 92 12252175294676872898 121448 382 17095521824913440867 12173636 292 18117835508853681373 12403259 226 18409445873953902408 12403259 415 18342738542188517648 12403260 363 18334850615653034912 12670546 56 17168132430682867152 128620 24 18202561795809040364 13224815 77 18407760326406336120 13296908 3 18059852844218386745 13583140 156 16805602624703027688 13675066 3 7925907067577240414 14004511 7 11025794293052930567 15196674 1 18412262818317279044 15209289 33 12247673894236593765 15219456 202 18410856529701762024 15375462 6 18334856104283726542 17349148 13 15791730814889331994 17357779 13 18336816606836294679 18186145 218 18201164269512330688 192875 21 16008749125655375622 19422 9 17203897357073217658 19862831 5 17703785869235097728 200 152 18060699489625453291 20645477 56 18188776029095106269 20645477 70 17845935121882979278 20871999 31 18261661598623077709 21079973 296 18262238923093579651 21501502 16 18117268173289952403 221490 88 18341338799308926766 22393880 68 18338516322768866030 23402539 116 17749102322388158663 23402655 69 18201721708927992972 23557571 272 18334299755637016933 23559900 14 18267017255163631882 23598288 3 16271376170910856073 2838139 119 16879095047598667868 2871803 45 18410848876270676071 3268164 11 17749101193122886237 3286 77 18201718470506931528 3323516 105 18131345345203942048 351380 180 17894907451784191236 4028521 119 17749661914083297829 465052 167 16271357660398226711 4921388 177 18113905953021955971 5104073 3 18411981330423875954 5281201 14 18413113844633335228 58051976 378 18410570721139973046 6913067 236 18266439061885597000 9709674 26 18411704244529701343 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 360.47 8.79 1.98 1.14 2.59 0.15 0.05 -0.79 -1.51 -1.1 -0.17 -0.66 0.05 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 758.762 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.81 13 -0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.03 3 0.27 37 0.15 38 0.27 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.27 6 0.18 7 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 2 cation 1 2 donor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 5 2 7 12 13 14 rings 6 12 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1