7187734 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 12 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 11 15 8 15 30 9 11 32 7 10 7 8 13 11 14 10 17 19 15 16 28 29 18 31 20 33 23 24 21 34 20 35 22 36 37 22 38 39 25 40 26 41 27 42 27 43 44 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 34 35 36 37 38 39 40 41 42 43 44 -2.5842 3.0234 0.8422 -3.2096 -2.0768 -1.257 -1.9854 0.1095 -3.2885 -2.7315 -2.6122 2.6016 -1.9684 0.766 2.211 3.6464 -3.9267 -1.3118 -2.8216 0.0555 -4.0098 -3.4585 4.9898 3.2502 5.9574 4.2176 5.5712 2.9746 1.7304 0.3078 -3.0343 -3.6338 1.819 -4.361 -1.8651 -2.3938 0.5653 -4.5048 -3.5232 5.3012 2.1984 7.0113 3.917 6.3245 1.5782 1.9861 1.115 -0.5739 -0.1518 2.0259 0.7834 2.1563 -1.5824 -1.3517 0.6401 -0.2469 3.0774 3.3409 1.0855 -0.9915 -2.7881 4.2618 -2.3548 4.3936 -3.78 -3.5636 -0.7798 -1.8784 -1.4696 -2.5681 -2.3637 -0.0358 -0.8961 0.2776 2.9866 -0.735 3.5271 -2.9625 5.0816 -2.2016 5.3167 -4.7207 -4.3369 -0.0845 -2.0425 -1.3102 -3.2639 -2.9005 -2.1234 -0.5614 -0.438 -1.595 0.9341 0.3816 0.038 0.1386 -0.6315 0.6261 -1.3396 -1.3654 0.9577 0.4726 -0.7457 -0.5761 -0.9294 1.2917 1.5966 1.0492 0.0459 1.3082 -0.8516 0.4148 -0.121 1.1455 0.8775 -2.3762 -1.5151 -0.6538 1.1507 -2.5038 0.3202 -1.91 1.7404 2.5844 1.3099 -0.1766 2.0683 -1.626 0.6319 -0.3291 1.9234 1.4467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006DAD1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 17760653963364239218 11552529 35 18266173938377084858 12107183 9 18127998458470495819 12293681 25 18122596574427047445 12788726 201 18196926674109973881 13140716 1 18412832373608713240 13631057 29 18335990835186635878 14508693 111 18333726897785102370 14659021 117 18267289955231844312 14844126 61 18342172211489114330 14863182 85 16966337163092878781 14866123 147 18339366267206447721 15163728 17 8142098566852616730 15250474 111 18118400645288639946 16728300 4 17898029944721980921 19315092 285 17554892444533908263 19319366 153 17760658357769852852 20775530 9 18260834842434241358 21796203 349 17980230743637147874 23559900 14 17969493999764639647 23728640 28 18052263899057687729 3383291 50 18196658402237167243 345986 75 17772771578457022203 445580 42 18337114440816064505 4616759 239 17984967217139972450 463206 1 18192155003946674338 469060 322 17703213109677080903 5309563 4 18269842088954591650 57527585 103 17170146700950650874 613672 6 18269254885410774042 6376802 90 18115565103068187868 6669772 16 17549546657860290436 6673363 416 18271259296495924692 6697151 62 18058158609323546285 6700243 42 16228558122237105807 86090 222 17254290427411457570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 10.56 6.01 1.52 14.53 3.59 -0.23 -13.5 -0.37 -4.6 2.97 -0.84 -0.08 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.82 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 35 23 32 45 34 12 43 31 21 2 42 22 10 37 17 3 18 30 16 39 28 25 15 38 14 4 29 20 40 13 19 27 26 9 8 44 7 11 33 41 36 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 0.18 11 0.63 12 0.2 13 -0.15 14 -0.15 15 0.57 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.55 30 0.37 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.09 7 0.36 8 0.12 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 16 23 24 25 26 27 rings 6 4 5 7 9 10 11 rings 6 6 8 13 14 18 20 rings 6 9 10 17 19 21 22 rings 27 0 0 0 0 0 0 0 1 8