44202364 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 71 72 73 74 75 16 9 8 8 8 8 8 7 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 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 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 23 24 25 25 26 26 26 28 28 29 30 31 31 33 33 34 34 35 35 36 37 37 38 38 40 40 41 41 42 42 43 32 35 39 14 20 19 22 66 27 30 15 17 19 16 26 27 24 30 65 27 31 67 32 36 14 15 18 44 16 45 46 47 48 49 22 23 50 51 52 53 21 21 24 25 54 55 56 57 58 28 29 59 60 61 62 29 63 64 32 33 34 37 68 38 69 36 40 41 39 70 39 71 42 72 43 73 43 74 75 1 1 1 1 1 2 1 1 2 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 13 14 18 15 44 2 1 14 3 16 13 45 2 1 17 8 23 22 50 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 71 72 73 74 75 4.7991 2.8923 -1.1785 -4.6603 -6.9265 0.9986 2.2741 -4.551 -1.0543 0.8875 0.2772 3.1794 -2.901 -2.1373 -3.7541 -1.3586 -5.8573 -1.9822 -4.0587 -1.509 -2.7511 -5.8688 -6.936 -0.376 -2.8269 -2.0425 0.155 -0.4623 -1.6919 2.0945 0.9456 3.2602 0.9688 1.58 5.4452 4.4249 1.6268 2.238 2.2614 6.7602 4.7344 7.0396 6.0413 -3.5825 -2.8278 -4.4218 -3.1225 -1.9232 -0.4149 -6.0788 -1.2522 -1.434 -2.5657 -4.9424 -6.0098 -6.8927 -6.8667 -7.9298 -3.7811 -3.0037 -2.198 -1.6729 0.3663 -1.7726 0.9061 -6.8977 -0.1935 0.4781 1.5739 1.645 2.7275 7.5447 3.962 8.0511 6.2773 2.2215 -6.1336 0.9028 -0.5339 -0.1018 -0.8749 1.7667 1.3969 -1.217 1.3424 -3.0476 1.7605 2.0039 0.6955 2.4912 0.1725 1.1736 3.1484 0.4774 0.9043 0.7361 -0.134 1.1751 1.1219 0.7764 -2.1738 -1.6561 1.1663 0.9924 1.6409 -3.8361 1.8481 -5.2251 -3.2233 2.2788 2.0049 -6.0012 -3.9994 -5.3884 2.5467 1.9998 2.5353 2.2656 1.7838 -0.1018 3.3042 2.9144 0.3031 0.721 2.0042 3.4012 2.8883 4.0494 -0.2664 -1.012 0.3093 2.0758 1.1693 0.6466 -1.6768 -2.9899 -2.5701 1.3182 1.0218 1.294 -0.9427 -3.5818 -5.7152 -2.1525 -7.0826 -3.5237 2.7581 1.7902 2.7402 2.2611 -1.6654 -2.0901 0.2726 -1.3963 2.2486 1.2893 -3.1245 -0.0994 2.3638 -1.2741 1.7042 0.2882 1.6376 1.3033 0.4521 2.5142 0.5082 2.0806 -1.031 -1.0503 -1.6794 1.2971 -0.5674 -1.858 -3.0869 2.8858 1.7348 -3.2489 -3.8653 -1.9179 0.7349 -1.0191 0.8611 -0.3457 -0.0678 0.848 -0.0928 -1.2998 -1.1733 0.3453 2.2255 1.7141 2.6438 2.4704 1.0159 0.7616 -0.3358 3.4445 2.6204 1.1901 1.3045 2.9912 2.2993 1.8624 0.6596 -1.2338 -1.1877 -0.1056 -3.5947 3.0478 2.1747 3.8357 -3.9229 -4.9478 -0.2573 2.7361 2.4284 1.6982 -0.51 0.005 -2.1445 -0.3749 2.9601 2.0552 3.7044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2797C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.3549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11170278 61 17916871201629081666 11524674 6 18261382404015557500 11607047 141 18125734383713961829 12422481 6 17749392606617133073 13726171 33 16988575567486049241 14674994 50 17974836574208791444 15219462 58 18125753156398977841 15781502 13 17192058064995307583 20587220 17 18268705022634420533 20775438 99 18186522103668859163 21716022 299 17844809170742646922 25019877 29 18335988682838263087 4017518 198 18336278911607526902 469060 322 16269405000456122604 5080951 261 17754990306677917576 5171179 24 17829609457227712333 57527358 35 18126567808906256169 6691757 9 18121470683706231696 86090 222 18190194399385367630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 827.24 14.02 6.92 3.69 2.1 18.63 1.44 -16.01 -6.17 9.15 0.85 -0.66 -1.13 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1776.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 460 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 60 54 3 49 56 5 15 32 34 47 12 53 17 44 27 43 57 28 25 55 52 19 11 51 50 23 31 48 21 2 39 10 58 8 29 30 46 9 7 24 61 62 41 14 6 16 40 20 59 4 63 35 36 42 38 13 37 22 18 45 33 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.08 10 -0.55 11 -0.55 12 -0.57 14 0.28 15 0.3 16 0.3 17 0.3 19 0.54 2 -0.19 20 0.08 21 0.09 22 0.28 24 0.12 25 -0.15 26 0.3 27 0.69 28 -0.15 29 -0.15 3 -0.36 30 0.71 31 0.12 32 0.29 33 -0.15 34 -0.15 35 0.04 36 0.23 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.68 59 0.15 6 -0.57 63 0.15 64 0.15 65 0.37 66 0.4 67 0.37 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.66 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 12 32 35 36 rings 6 20 21 24 25 28 29 rings 6 31 33 34 37 38 39 rings 6 35 36 40 41 42 43 rings 43 3 3 0 0 0 0 0 1 4