13851765 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 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 8 12 12 32 17 23 18 35 22 23 10 11 26 13 16 23 37 38 11 12 24 13 25 14 27 28 15 17 29 16 18 19 30 31 20 21 33 21 34 22 36 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 10 7 11 12 24 1 1 11 7 13 10 25 2 1 12 1 2 10 14 3 1 14 12 17 15 29 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 -0.1306 -2.4095 -3.108 0.3566 5.6355 -4.0113 -1.2502 1.0899 -5.3591 -1.1606 0.0196 -1.1276 1.1818 -0.8021 0.6695 1.5758 -1.8053 1.1541 2.9302 2.5061 3.3914 4.8 -4.1464 -1.7579 0.2834 -1.1992 2.1257 1.1615 -0.9429 -1.7271 -1.6649 -2.515 3.6209 2.863 -0.1752 5.1058 -5.4191 -6.2318 -1.8983 -1.4015 0.78 3.0045 0.3607 2.262 -3.1891 -1.7706 0.9726 -1.7419 -2.5404 -1.1967 -2.745 0.3294 0.6072 -0.4756 1.1501 1.9019 -0.2487 2.1155 1.0419 1.2685 1.4134 -1.176 -2.4852 -3.671 -2.6591 -3.7583 0.6162 2.2208 0.9864 -0.7731 -1.0892 3.1275 2.9265 2.3114 0.267 1.3387 -1.3832 -1.2105 -0.2706 -0.2449 0.4373 1.242 1.0126 -0.6932 -0.1027 0.8154 1.3248 -0.6039 0.3964 -0.7031 -0.4138 -0.4126 0.1277 -0.1799 -0.1284 0.0926 0.1246 0.4068 0.3669 1.5141 2.3708 0.1158 0.9465 -0.0233 -1.7569 -0.0542 1.2023 -1.9436 -0.127 0.2711 -1.0561 0.5974 -0.829 0.2623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D35C7500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.422 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18266184919949032409 10493431 412 18410575089042819136 10906281 52 18339934796227863188 10948715 1 18342459226952284315 10967382 1 18410292463151860836 1100329 8 18410293657316780136 11036077 3 18335422344261010066 12592029 89 18334858273004789169 12633257 1 18187351156588428040 12716301 132 17972351587271850902 12788726 201 17904214967736451207 13140716 1 18338233890067513936 13583140 156 15791998000372815708 14022347 108 18336274457731455476 14787075 74 18343861121890493937 14790565 3 18409456868891579356 15295992 7 18059009622111557584 15420108 30 18057036913952952517 16945 1 17906739455271595070 19591789 44 18049726218057853876 20691752 17 18187363190490692567 20739085 24 18044670697642238092 21197605 99 18194977446896578171 21403212 168 18336253549028837856 21421861 104 17828770534245703913 21524375 3 18412825793956257669 22182313 1 18057351507089965774 2334 1 18266458900466326316 23419403 2 17267560167011900118 23558518 356 18049156966965565613 23559900 14 18412549821639580084 2748010 2 18341629143429780454 298252 57 17775282768156193143 335352 9 18411699885955365868 34934 24 18342168921981931157 350125 39 18192719070743943021 404807 14 15547447674193633486 4340502 62 18334021566895597033 474 4 18410573985478836581 5104073 3 18263632035335229488 58807428 26 18335690633835906338 5939293 188 17692251833477832269 9981440 41 16764757034325165032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.17 7.77 3.44 1.02 0.5 1.35 -0.01 -5.92 -1.56 -0.94 -0.83 -0.41 0.44 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 929.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 5 4 8 1 7 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.04 11 -0.04 12 0.65 13 0.46 14 0.14 15 -0.14 16 0.1 17 0.28 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.09 22 0.42 23 0.78 24 0.1 25 0.1 26 0.36 3 -0.43 32 0.4 33 0.15 34 0.15 35 0.45 36 0.06 37 0.37 38 0.37 4 -0.53 5 -0.57 6 -0.57 7 -0.68 8 -0.49 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 6 1 8 12 14 15 16 rings 6 15 16 18 19 20 21 rings 7 1 7 8 10 11 12 13 rings 23 4 3 1 0 0 0 0 1 6