9839057 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 35 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 13 13 13 14 14 15 15 16 17 12 9 17 11 16 7 26 27 6 8 9 7 18 19 13 20 11 14 10 12 15 12 21 22 23 16 24 17 25 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 7 4 6 13 20 3 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 3.834 -1.0097 2.427 -4.3105 -0.6211 -2.0436 -2.953 0.3331 -0.2188 1.0842 1.6361 2.0385 -3.0309 0.3442 1.0732 1.6351 -0.2176 -2.4551 -2.0685 -2.564 -3.7475 -3.3548 -2.0688 -0.4839 1.8994 -4.8909 -4.2861 2.1258 -0.7086 -0.8674 -2.1668 1.9846 1.1176 0.2578 0.5871 0.7622 1.266 -1.0684 -1.4481 0.8863 -0.4399 -0.507 2.6845 -2.8666 3.0693 -3.2513 -0.1936 1.5057 1.5753 -0.3815 -1.3706 -0.74 3.3482 -3.5323 1.2944 1.9893 4.0277 -4.2096 -0.5952 0.4682 -0.1985 -0.0355 0.4465 0.7773 -0.4592 0.2574 0.3188 0.0129 -0.0489 -0.1761 -1.308 0.2937 -0.0232 0.0109 0.2589 1.4319 1.3791 -1.0842 -2.1286 -0.7171 -1.7738 0.4985 -0.2288 -0.8544 0.4923 -0.075 0.3438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009621D100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.9227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18057879148001592359 10967382 1 18338520720641167154 11680986 33 18269557311654244352 12553582 1 18124026837069800263 12730499 353 18333447630616422373 13140716 1 18410579521733613298 13380535 76 18124022688036505120 13380536 305 18410293609723395497 14614273 12 17545886391507167584 14790565 3 18194707911496810136 14911166 2 18410301276625050030 15490181 8 18195796599373626089 16945 1 18338244764755382730 18186145 218 18410283723009445181 193761 8 18050855708425454674 19591789 44 18265624345408171635 20510252 161 17117487013362209528 20905425 154 17693658117555659222 21029758 11 18343023255544123944 21524375 3 18116138051530523417 21634736 98 18200016464977263175 221490 88 18337677520077674203 22182313 1 18124893493035330494 22289505 5 17974276635059658581 2334 1 18194973061127846018 23388829 49 18122622756399646322 23402539 116 18270675356071456830 23558518 356 17828481702142495346 23559900 14 18054249858699856892 23566358 2 18124609827477638686 23598291 2 18131062723998705197 238 59 17756662496106437583 25 1 18334575703096130839 2748010 2 18266753556755489114 3060560 45 18410003313057880575 3250762 1 18050574237648785222 34934 24 17979355257313334649 350125 39 18120388797611102827 589210 1 18050289468463735590 7832392 63 18270392772919220141 84936 182 18202275935761203921 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339.07 5.01 3.67 0.84 2.7 0.14 -0.13 -0.56 -1.51 -1.59 0.39 0.32 0.1 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 739.595 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 6 7 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.11 11 0.14 12 0.11 14 -0.15 15 -0.15 16 -0.01 17 -0.01 2 -0.28 24 0.15 25 0.15 26 0.36 27 0.36 28 0.15 29 0.15 3 -0.28 4 -0.99 5 -0.14 6 0.14 7 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 9 10 15 17 rings 5 3 8 11 14 16 rings 6 5 8 9 10 11 12 rings 17 1 0 1 0 0 0 0 1 1