4284 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 8 7 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 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 5 3 4 5 7 15 16 8 17 18 6 9 11 19 20 21 22 23 24 10 25 12 14 13 26 13 27 28 29 30 31 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 -1.2174 -1.8993 -3.3035 -1.5386 -0.9512 0.4304 -4.0988 -1.1414 1.3284 2.6539 0.8581 3.0815 2.1836 3.6142 -3.3716 -3.7183 -0.7183 -2.3914 -4.0678 -3.7017 -5.1459 -1.9693 -0.2902 -0.8724 0.998 0.1669 4.111 2.5163 3.3903 4.6426 3.5615 -1.338 0.2596 0.2656 1.1619 -0.5616 -0.5234 -0.7564 2.5287 0.3767 0.4111 -1.3889 -0.4543 -1.3543 1.3734 0.0207 1.2705 0.7453 1.2521 -0.5443 -1.7659 -0.751 2.9992 2.4884 3.1841 1.0451 -2.0942 -0.436 -2.0279 1.5291 1.001 2.337 1.5662 0.0019 0.387 -1.0897 0.6392 0.1869 -0.3988 -0.5714 0.7608 0.3279 -0.8199 -0.6789 -1.2528 0.9416 1.4529 0.2551 -1.68 -1.7724 -1.4724 -0.2485 -0.0809 -0.0307 0.1104 -1.406 1.5527 -1.2742 -1.0266 -2.0372 2.0025 0.8827 0.4253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000010BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.8757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341892939814854048 11031198 65 17846500356869673912 11132069 177 18335417993512081493 11759241 127 18342167925080078748 12932764 1 18337959965300106383 13294875 104 17251161831736357264 13538477 17 16443355311607063306 13839132 238 18117274761822635972 14614273 12 17314781911319237645 15219456 202 18343017748868373948 15775835 57 17704069637856070476 16945 1 17821455655015457147 17844478 74 18340774758132846037 17846911 113 18113892775761708769 18175812 5 18341056293054495582 18186145 218 18339083679242395859 18511873 20 11746928772649442695 19422 9 16343712010336947463 19786989 88 18060694000931542660 20344682 1 18342170115602849253 20645477 70 17632016351786567223 21501502 16 18119251662117370930 21524375 3 18129371756703369466 21947302 44 18268421348438618948 22802520 49 18125722279578386524 23402539 116 18260817211603742119 23402655 69 17775567516024544585 23557571 272 18408042896678939125 23559900 14 18041003934149075230 25610 171 17968391111954835112 2748010 2 17898865805038768265 3286 77 18131352977397600878 77492 1 15769781225451143194 81228 2 18115038402564351969 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.26 6.03 1.83 1.21 1.57 0.8 -0.06 0.24 -0.11 -0.11 0.43 -0.1 -0.13 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 560.958 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 9 2 15 10 11 6 14 12 5 13 7 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 2 -0.66 25 0.15 26 0.15 27 0.15 28 0.15 3 0.3 4 0.3 5 0.54 6 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 6 9 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 1