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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 5.6257 -1.2579 -2.9887 -0.0514 3.9143 -2.3652 2.136 1.2879 3.6319 1.5226 0.0347 1.7972 3.0758 4.2303 -1.2281 0.9969 5.2019 -3.6762 3.4598 1.4137 -4.517 -4.3936 2.6437 -4.968 -4.8448 -5.689 0.568 -0.8192 1.1394 -1.635 0.3236 -1.0636 -3.5054 1.9462 1.2743 4.1128 1.7461 1.8777 -0.4752 -0.4471 3.8257 4.0472 0.0622 5.6856 5.8852 5.0804 -3.5326 4.4189 -2.3067 -3.9533 -5.4061 -5.2735 -3.7397 3.0065 -5.6358 -4.1047 -3.9678 -5.4224 -6.6379 -5.9369 5.9877 -1.2426 2.2143 0.768 -1.6939 -4.5971 -3.1951 -3.2549 2.5643 0.8135 -4.1644 1.9193 1.2176 2.2456 2.7409 1.5633 2.4504 3.056 2.8434 0.2236 0.1103 2.3581 1.5988 -0.9256 1.1118 2.0531 -1.1658 -2.1696 3.3301 0.8622 -2.2887 3.6195 1.1556 2.4242 -3.3311 -3.1861 -4.5957 -4.3058 -5.7155 -5.5706 -2.8428 3.6119 1.5213 3.2899 4.0734 2.3678 2.4193 3.7872 3.1438 1.3873 -0.8353 2.0897 0.4646 0.7216 1.8275 -1.3183 2.7918 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18197188504502223048 23559900 14 17758958121872463909 244849 19 17487903530776047200 3178227 256 18193281789038123522 4058900 60 18268162971543507317 4403749 210 18336252535427742168 44426695 316 17193249816015876011 5047190 48 18408326583816917119 5309563 4 17258774820593854839 563151 40 18188506782000758572 613672 6 17182197138269343651 6371009 1 18267279046284236179 653340 110 18124304162817952993 9658208 31 18342459292157989840 9777508 108 18268419312286588856 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 10.21 8.5 1.2 10.16 14.47 -0.04 -12.33 1.62 -1.13 -0.8 -0.18 -0.99 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1394.537 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 10 3 5 17 18 6 19 13 12 15 16 11 2 4 14 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.37 18 0.3 19 -0.15 2 -0.57 23 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.66 43 0.15 48 0.15 49 0.37 5 -0.84 54 0.15 6 -0.73 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 8 0.44 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 4 7 8 10 11 rings 6 12 13 16 19 20 23 rings 6 18 21 22 24 25 26 rings 6 27 28 29 30 31 32 rings 6 5 7 8 9 12 13 rings 33 3 3 0 0 0 0 0 1 2