60194028 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 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 67 68 69 70 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 18 19 19 21 21 21 22 22 22 23 24 24 25 25 26 26 28 28 29 29 31 31 31 32 32 32 33 33 33 34 34 34 20 25 59 27 30 34 10 14 20 16 17 27 15 23 51 27 31 60 10 11 12 13 35 36 15 19 17 37 38 16 39 40 15 25 41 44 45 42 43 20 21 22 46 23 26 24 47 48 24 49 50 28 52 53 54 55 29 56 30 57 30 58 32 33 61 65 66 67 62 63 64 68 69 70 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 5 25 15 41 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 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 67 68 69 70 -0.3534 -3.7391 3.6683 -5.1885 -0.3042 2.7695 -3.4062 4.0647 0.1787 0.4355 -1.3065 0.6266 0.9993 -1.7814 -2.1445 2.5041 2.1456 1.82 -2.1014 0.2993 2.4525 2.3649 -3.4098 3.4411 -2.3822 -1.846 3.5126 -4.4674 -2.8932 -4.1856 4.8501 3.9478 5.9197 -6.4909 0.0967 1.5018 0.1646 0.2782 0.6586 0.8145 -2.1615 2.3949 2.5567 2.932 2.9972 2.342 1.8029 2.9036 2.7658 1.6779 -4.214 4.3517 3.7167 -2.3226 -1.8719 -0.8452 -5.4477 -2.6847 -4.1013 3.8291 5.3545 6.541 6.5745 5.4727 4.5306 3.2025 3.4049 -7.1643 -6.8642 -6.5233 -4.4672 -3.6484 2.9521 3.8696 -2.6928 1.1078 -0.6694 2.7074 -0.2574 -1.7791 -0.0685 0.5583 0.191 -2.5854 -1.141 0.2797 0.6039 -3.8899 1.1175 -3.7197 -5.1368 -4.4119 0.7045 -5.1604 -3.3791 2.506 2.2982 1.6009 3.4145 2.9662 3.9161 5.1081 3.7581 3.3472 -2.0259 -1.9821 0.1536 1.593 1.1837 -0.4841 -2.9913 1.2375 -0.3902 -0.7088 0.6422 -2.9837 -6.0189 -4.9825 -3.674 -5.0746 -1.2424 -4.5751 -6.1503 -2.8366 -4.341 2.8874 1.1892 4.4807 -4.1567 2.245 4.0936 4.6569 2.9097 3.575 6.0323 5.2396 4.9738 4.2027 2.7626 2.7853 -1.5546 0.8112 1.8119 -0.4814 -0.0593 0.7327 -0.2156 -0.4326 0.5357 0.8406 0.255 1.784 -0.7093 -0.0511 0.0097 -0.4489 1.9565 -0.682 0.1047 -0.8097 -1.3344 0.6639 -0.1696 -0.1499 1.1084 0.1545 0.775 -0.366 -0.0409 -0.293 -0.5482 -0.8394 -1.6219 -0.7358 1.8555 0.8197 2.6934 1.7086 -1.0327 -1.5544 -0.9975 2.8136 2.1631 -0.2527 -1.3494 -1.0246 -1.3754 -2.3182 1.3628 1.2035 -0.4176 -0.3225 0.2217 2.0585 1.2278 0.3328 -0.5716 0.0028 1.5568 -1.2991 0.4093 -1.6915 -1.3948 -2.6055 -0.9102 -0.0473 -1.7817 -0.8534 0.1119 -1.6755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CEC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.8299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18410857651074062827 10290309 65 18339931509860287945 1100329 8 18051409561818056379 11049842 53 18341035351390046968 11386260 185 17832970660591488197 11477941 20 16969998541277925292 11763715 3 16748761421591304988 12107183 9 18189037751797084064 12166972 35 17625808380461022945 12788726 201 17829602108765366536 13590594 115 17473834917766657385 13617811 41 17832434463334491559 13757389 114 17691137349451605286 14068700 675 17553469289654965137 14114211 68 18412271610047645929 14251757 5 17546167862822167014 14790565 3 18409446969287562425 14849402 71 18051136895645040513 14955137 171 17476943263308805499 15297060 5 18341621455106803648 15439362 3 18337952264614019108 15775530 1 18410019810328685451 15876981 60 17109033968416293516 16988056 13 17761480396708575549 18681886 176 17695049008671306427 20101258 96 16823063118549994946 20642791 239 18195547899815142746 21133410 127 18040998384588288748 23559900 14 18053931871530078169 23576562 1 18051683348982220821 24771293 8 17552342290205314114 24771750 20 18340212877620935837 3178227 256 17762911966075771907 350125 39 17619626879077595281 4280585 95 16899887091320475656 5265222 85 18339366396229565522 53794403 172 18265050237314175717 57591035 28 17616259083367179732 6700243 42 16827605149887856084 7808743 9 18335698398826404945 9981440 41 18340472461133430187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 10.49 9.38 1.34 10.87 0.55 0.32 -12.34 -3.25 -13.34 -2.9 -1.17 -0.17 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.471 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 14 13 24 25 5 3 28 6 12 16 22 17 33 19 9 18 4 29 23 31 30 21 15 11 7 2 26 27 32 8 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 34 0.28 4 -0.36 5 -0.66 51 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 31 32 33 hydrophobe 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 34 1 1 0 0 0 0 0 1 2