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1 1 1 1 1 2 1 2 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 1 2 1 1 1 1 2 1 2 1 1 1 1 8 4 9 11 40 1 1 9 8 13 10 41 2 1 15 5 21 25 52 1 1 22 6 30 28 60 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 76 77 78 79 80 81 82 83 84 85 1.0611 1.8669 0.4406 -1.6285 1.4403 1.8197 0.7372 -0.7146 -1.0944 -0.0935 0.6703 -2.9615 -1.1906 -2.9761 1.0005 -4.3884 -0.4468 -4.9531 -4.6274 -3.7148 1.6538 2.3202 2.7923 -2.399 1.2198 -1.6254 -0.3747 3.2157 -5.8416 1.0825 -5.2101 4.6092 -6.399 -6.0831 4.9262 5.5833 6.2173 6.8743 7.1913 -0.6859 -2.0765 -0.063 0.9262 -1.6921 -3.4038 -3.6041 -1.8544 -1.6432 -0.2499 -2.5684 -2.3263 -0.0713 -5.0601 -4.3901 -0.3528 -1.4691 0.2311 -4.2699 -3.4823 2.869 -2.5982 -1.791 2.7776 3.1449 3.4847 2.2843 0.7573 0.7773 -1.362 -2.2845 1.5262 -0.5834 -0.0355 2.7931 3.2805 -6.103 -4.9877 1.2968 -7.0794 -6.5175 4.1781 5.3482 6.4639 7.6326 8.1966 3.7702 -1.0875 -2.0815 2.8799 2.2239 -0.3743 -3.3678 2.2033 2.4452 1.8036 2.8015 2.2796 3.9483 0.9675 1.1275 0.3925 2.0149 -0.1925 -1.4812 -2.4443 -0.2061 -1.5999 2.7428 -2.7232 1.4522 -3.8577 -4.2789 -1.2881 0.6065 -2.3734 -1.925 -0.9144 0.1507 -1.1171 0.4195 -1.9025 0.7655 -1.5568 -0.2227 1.1231 1.9977 0.724 2.1708 3.8794 2.1559 2.9964 4.0925 4.5598 4.4122 1.1601 0.2228 0.9684 1.1727 -0.3736 3.0647 1.6846 1.435 -3.3819 -2.0958 -2.1751 -3.0029 -1.812 3.4025 3.3154 1.9155 1.4841 0.6903 2.4207 -3.5669 -4.7319 0.3696 -4.3818 -5.2524 -0.4879 -2.1626 1.6039 -2.9206 -3.4967 0.7853 -1.4812 1.1989 -2.9455 1.8044 -2.3261 0.0466 -0.4386 2.5874 -1.652 0.8664 1.247 0.3884 0.2569 -0.0609 -1.5267 -2.501 0.2235 0.9504 -1.7905 1.7459 2.1405 1.9103 -3.9663 0.6337 0.157 0.8875 1.7546 -0.2111 1.4616 0.1468 3.6192 0.8278 0.0595 -1.4016 -0.1133 -0.6447 -1.0476 -0.9706 -1.3066 -1.7743 -0.7143 -0.8279 -0.3152 -0.4289 -0.1725 0.0988 -1.7227 -2.3079 -2.3449 0.7066 -0.0412 1.4768 -2.6548 -1.0109 -2.1011 2.7466 1.2768 2.0245 2.2924 2.6937 -4.2589 -4.1758 -4.6013 1.0268 1.8975 0.5443 -0.8945 0.1184 2.3339 0.5997 1.6374 3.875 4.2565 3.8752 1.852 0.9006 -0.2363 -1.0108 0.4296 -2.0245 -2.0635 0.2342 -1.4264 1.0945 -1.8664 -2.7005 -0.8295 -1.0224 -0.1168 -0.3172 0.1382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A2AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.8404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18340197475873577931 11421498 54 17167856452668235554 11513181 2 17841711012825845807 12107698 1 17132113546158265467 12422481 6 17981867951226974056 14068700 675 18060416919859467233 15975801 100 17895467021709068572 20764821 26 17905595606844245643 23559900 14 18271520996556214617 3493558 16 18050862309811268176 392239 28 18271537398540490932 42626532 9 17680443426609780610 4280585 95 18408323297750262984 469060 322 18114472167039635948 46939830 39 18261402203556615580 550186 83 17604412115696231477 6009941 240 18041002881977631274 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 765.07 14.11 4.99 2.74 5.83 0.44 0.09 6.1 3.75 -1.2 0.61 -0.51 -2.09 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1570.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 21 22 16 6 26 20 8 25 18 12 14 4 17 11 23 13 15 2 7 19 24 9 10 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 11 0.57 12 0.27 15 0.36 16 0.14 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 0.57 22 0.36 23 0.3 27 0.3 28 0.14 29 -0.15 3 -0.57 30 0.57 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.9 44 0.36 5 -0.66 6 -0.73 7 -0.73 71 0.37 76 0.15 77 0.15 78 0.37 79 0.15 8 0.33 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 13 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 6 18 19 29 31 33 34 rings 6 32 35 36 37 38 39 rings 39 4 4 0 0 0 0 0 1 18