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-1.2572 -2.0546 0.0496 -0.7302 -1.5129 0.8314 0.1345 1.2018 0.8565 -2.7028 -3.3688 -1.6705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041222B400000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 194.6583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 244 8141789604623768953 10100884 174 18410294718532788562 10952577 141 10809348832377426672 11410812 94 17822289029454160461 12013929 112 16225763012637102747 12559415 36 9439403549537288642 13726171 33 9655280516138120252 14359421 15 18412261770926384747 14965480 1 17973733769002204683 15320295 40 18334295353791605660 20609170 45 18336257961067702271 212700 22 18186241719634649010 21987483 16 18271245036560436736 22002106 203 18201717345362442402 3986486 107 13767934529002423568 3991529 128 7925628938675933431 4339292 15 17917705773413749424 4353968 344 18188209797311865452 474113 269 18187364312326268220 50009960 94 18343871004747807808 5874358 3 18272653450013652724 5937810 71 9943509792740450066 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.59 45.54 6.29 2.02 10.21 1.35 -0.36 -66.07 -11.94 2.97 2.11 -2.13 2 -5.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1943.267 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 492.9 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 17 50 79 66 91 63 48 73 87 34 30 54 102 23 36 64 97 52 83 70 47 98 86 81 99 67 25 32 85 88 10 100 44 27 14 42 49 38 58 69 89 53 68 78 76 77 57 19 9 40 33 101 62 51 94 7 84 92 61 26 37 90 59 20 46 80 22 96 93 75 71 95 8 5 13 16 6 60 72 11 21 24 35 65 56 31 41 45 55 28 4 15 82 18 29 43 39 12 2 74 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.08 10 -0.51 11 -0.57 12 0.42 13 0.06 14 -0.14 15 0.3 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.22 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.08 3 -0.36 30 0.05 31 -0.15 32 0.28 33 0.08 34 0.33 35 -0.15 36 0.28 37 0.28 38 -0.15 39 0.28 4 -0.36 40 0.04 41 0.23 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.28 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.15 6 -0.36 63 0.15 7 -0.36 70 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 34 40 41 rings 5 2 10 12 13 15 rings 6 14 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 29 30 31 33 35 38 rings 6 40 41 42 43 44 45 rings 46 1 0 1 0 0 0 0 1 2