16103482 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 16 16 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 16 12 13 11 16 17 33 17 6 7 18 19 8 20 21 9 22 23 10 24 25 11 12 14 26 27 13 17 15 28 29 30 16 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 -3.0726 -1.4391 -1.9479 0.0396 1.5762 2.9637 0.4948 4.0495 -0.8805 5.4392 -1.6478 -1.5149 -2.8638 6.5239 -3.6615 -2.9966 -1.0621 1.5626 1.3664 2.986 3.169 0.7041 0.5336 3.8563 4.0128 5.49 5.6299 7.5092 6.5212 6.3805 -4.6536 -3.3586 -1.5842 0.9466 -2.7469 3.535 2.9874 -0.1453 -0.2682 0.042 -0.4215 0.1285 -0.5107 -1.0391 1.2533 -0.7611 -0.629 -1.9268 -3.0535 2.6091 0.7038 -1.0425 -1.1323 0.6223 0.9341 -0.7933 -1.3216 0.4339 -1.3785 0.38 -0.6928 0.2414 -1.5268 -1.9356 -4.0714 4.4448 0.6342 -0.5212 0.453 -0.4797 0.0344 -0.5983 -1.0319 0.4681 -0.4212 -0.162 -0.2257 -0.0097 0.3385 0.8967 0.5472 0.1223 -0.0447 0.7294 0.6301 -1.2733 -1.2049 -1.6325 -1.7429 1.0641 1.1538 -0.8298 -0.7721 0.4244 1.5604 1.5063 0.9793 0.1587 0.4037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5B83A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.0468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.715 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269822148476608314 10411042 1 18267022954453546551 10912923 1 17894912907009543402 11046707 91 18261108612424271830 11056379 131 18410866434413298630 11265709 11 18337675329485967695 11315181 36 18186517705563312230 11357001 24 18410855455870299759 11578080 2 17750778029833672973 12107183 9 17758671145390579970 12553582 1 18267602370921100119 13140716 1 18340497767450217201 13167823 11 18261670390553352010 14178342 30 18335986355382966806 14420673 8 17978230453404588710 14844126 61 18408602573698859459 15042514 8 18410018736475643043 15099037 37 18341895195089247246 15230672 131 17688039618098349662 16945 1 18267609952139367709 17780758 139 18335127675604000946 17844677 252 18412549800085472480 18927931 339 18411984663398099102 200 152 16370440060261528078 20510252 161 18127977408002308193 20600515 1 18271542939222778949 21339142 51 18408598167462943869 21650355 55 18411420635122575309 2297311 6 18341063973120704854 23366157 5 17685224158969821501 23402539 116 18272364291672791767 23419403 2 17630867491348452881 23557571 272 18130241354479320588 23559900 14 18337943601669926488 4409770 3 18261664866724210613 5104073 3 18341321199181502690 633830 44 13686296916248463276 7364860 26 17692259951129194863 77188 2 18194682798695825797 81228 2 18269576982477807421 90316 7 18410301310810857721 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 345.81 9.78 3.53 0.87 22.93 1.84 -0.01 -5.09 3.15 -4.65 0.01 0.23 -0.06 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 694.926 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 204.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 38 5 34 12 31 36 37 32 15 4 16 3 33 22 1 28 11 30 25 35 23 21 18 29 19 27 7 26 24 9 8 20 14 17 10 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.11 11 0.08 12 -0.05 13 0.08 15 -0.16 16 -0.11 17 0.81 2 -0.11 3 -0.65 31 0.15 32 0.15 33 0.5 4 -0.57 7 0.18 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 5 1 9 11 12 13 rings 5 2 11 13 15 16 rings 5 5 6 7 8 10 hydrophobe 17 0 0 0 0 0 0 0 1 1