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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 1.4196 1.9557 3.2306 -4.906 -1.3598 -3.2096 -3.4836 -2.6139 -4.0149 -5.5853 -5.4748 -3.6014 -1.7263 -2.9172 -5.035 -4.2514 -0.8824 -1.7712 -0.7971 -2.7806 0.5359 0.4642 -1.4724 0.7354 -0.2185 2.76 3.5584 2.8932 5.0469 5.7334 5.7381 7.1114 7.116 7.8027 -3.1666 -3.9663 -3.5741 -5.1867 -6.6494 -5.9785 -5.9981 -4.6641 -3.4363 -1.3663 -6.0932 -4.6789 -4.1401 -4.8197 -1.7081 -2.8935 -3.1342 0.7354 0.7155 1.1831 -2.2111 0.0048 3.2764 3.2816 3.1479 2.5489 3.8144 5.2057 5.2195 7.646 7.6544 8.8755 -0.9709 3.7966 -1.3503 -0.5185 0.1722 -2.0597 -0.9201 0.2692 -1.8395 -0.2859 -1.495 -3.4114 -2.1134 1.5623 0.6536 1.9228 -1.0592 2.3332 1.4561 -3.6793 -1.2082 1.9491 3.7063 3.3139 4.1831 -1.0739 -0.7941 2.8553 -0.8488 -2.0524 0.3045 -2.1027 0.2543 -0.9493 -1.2417 -2.7293 -1.0196 0.5942 -0.0935 -1.2738 -2.3536 -3.4421 -4.2254 -3.0473 0.9076 0.3464 2.5924 2.4617 -3.5069 -4.7358 -3.1195 -0.5294 -2.2253 1.2734 4.3952 5.2415 -1.5283 0.1974 2.0951 2.4194 3.4046 -2.9581 1.2501 -3.0399 1.1526 -0.9883 -0.0719 -0.7451 -1.4491 0.7726 -0.1895 -0.4036 0.6226 0.3661 -1.7052 -0.5066 -1.4302 0.2318 -0.7794 0.6908 1.6778 1.2449 -0.6874 0.3885 -0.1356 1.4711 -1.1516 -0.5201 0.5195 -0.3743 0.1365 -0.354 0.8969 -1.2626 0.6688 0.8286 0.2981 0.6176 0.087 0.2469 1.6203 -2.3462 -2.2894 -1.0256 -0.3231 -2.3786 -0.994 0.4968 -0.4864 -1.2076 1.8171 2.6708 2.105 0.4776 1.3505 1.7441 2.3414 -1.989 -1.5241 -0.9474 0.9205 0.2424 1.6609 1.2746 -0.5193 -2.2066 -1.4835 1.1153 0.1747 0.7416 -0.2006 0.0827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F635600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.244 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17977105660865072062 10369192 42 16845566535779039076 10622 236 17770483541804151575 10838868 160 17985814069059741304 1100329 8 18408890654809472491 11456790 92 18337122237331609707 11578080 2 11526851590739279019 11963148 33 17259340497609812639 12107698 1 18409444783163928808 12422481 6 18202282515829844816 13140716 1 18340211876930563041 13782708 43 17489585663085959926 140371 6 18412269419518710407 14068700 675 17917137416502788167 14117953 113 18341892957543187677 14394314 77 18337111151435553321 14705955 166 17488745545406529264 14856354 85 18410859867271750590 15001296 14 18263932193187763476 15324884 4 17476110950466002989 15685185 35 17389973346237568988 15927050 60 17547011192704307564 16110190 28 18412830162054016288 17492 89 18049441740894228947 17980427 23 18131354115864653981 18336668 15 18261111872172652645 20721686 56 18339636862841327408 21236236 1 18272928302061180558 21360443 120 17828491598312505668 21458453 9 18059848515576966712 21796203 349 18048634574388613657 22899556 105 17625251297713094679 23559900 14 18265041604044776019 24771293 8 17987805095200764537 25019877 29 17418372498035430214 3383291 50 18410017663161899523 3504750 166 18046326558645068674 392239 28 18340211791179040304 4280585 95 18409724075553369963 4394409 98 18261104124499731951 463206 1 18336837505583200129 7226269 152 18335977593444071375 9896288 288 18049446933187638032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.13 16.01 4.77 1.3 28.91 3.55 -0.07 -10.35 2.93 -1.89 0.11 -1.09 -0.35 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1482.628 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 47 29 35 56 67 38 60 33 3 54 45 66 43 28 65 11 68 21 14 10 51 48 18 22 50 49 30 9 2 8 37 46 20 27 19 59 58 52 12 53 15 36 7 26 6 64 39 41 24 13 23 62 25 16 55 42 57 44 63 31 61 17 4 40 5 34 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 10 0.27 13 -0.29 14 -0.18 15 0.27 16 0.18 17 -0.17 19 -0.15 2 -0.36 21 0.42 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.66 27 0.2 28 0.28 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 44 0.15 5 0.33 54 0.15 55 0.15 56 0.15 6 0.14 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.45 8 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 5 5 8 14 18 19 rings 6 18 19 22 23 24 25 rings 6 29 30 31 32 33 34 rings 6 4 6 7 9 10 11 rings 6 4 7 8 14 15 16 rings 6 5 6 7 8 13 17 rings 34 2 2 0 0 0 0 0 1 1