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29 53 3 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 4.7734 -1.1524 5.5143 5.0656 6.0491 -9.5487 3.0957 -2.176 -4.5319 5.2495 0.2716 1.2482 0.7768 2.6601 2.1954 -1.0739 -3.5232 -2.081 4.9219 4.7948 -4.5294 -3.3324 4.8991 4.8642 5.1691 4.7774 5.1968 5.3277 3.3611 -5.6596 5.6806 -5.9493 -6.5002 5.7114 -7.0794 -7.6305 -7.92 -9.0986 -9.817 0.2245 1.2792 0.9164 0.1181 0.7668 2.6785 3.3272 2.5341 2.1864 -3.7996 -3.5214 -1.2167 -1.9292 5.4592 -5.5194 -4.2733 -3.4306 -3.2052 5.7987 4.016 4.5825 5.3104 5.5313 3.0226 3.2816 2.6643 -5.3221 -6.2955 6.2698 4.698 6.2187 -7.2761 -8.2747 -9.3838 -9.7493 -10.8778 -2.6393 -4.4956 -3.3459 -2.897 3.5638 3.0644 -2.8705 -2.4487 -0.7739 3.2125 -2.6315 -3.3676 -2.6424 -2.8052 -2.0895 -3.2839 -3.0089 -1.0099 -0.9235 3.6827 -2.0099 -0.4441 1.3293 2.4507 1.7988 -0.0257 -0.4582 0.9106 4.2223 0.0426 3.991 0.7789 0.1228 5.4809 1.5954 0.9393 1.6757 2.5267 2.7831 -1.6016 -4.4375 -3.2945 -2.0696 -3.6719 -1.7699 -3.4021 -2.1712 -1.0331 -3.2925 -3.9233 -0.7748 -0.5284 4.471 -2.4822 -1.776 -0.8554 0.642 2.4547 2.3793 -0.3611 -1.1515 1.2336 4.5226 5.0956 3.4678 0.7287 -0.4279 5.9635 5.8852 5.7217 2.1652 0.9885 3.6594 1.9101 2.9623 0.5599 -0.6366 -0.4753 1.9629 -2.3823 -0.9562 0.2956 -0.2339 -0.08 -0.2206 -0.342 -1.2606 1.1013 -1.1303 1.1938 -0.4209 -0.3005 0.0223 0.2691 1.122 -0.8676 0.6939 1.0603 2.0491 -0.2282 1.3261 -1.0245 -1.2816 1.0624 -0.0418 -1.2866 1.1071 -1.1521 -1.0426 1.1454 -1.1135 0.0352 0.0753 1.3957 -0.7115 -1.0147 -2.3035 1.7622 1.4851 -1.4865 -1.7601 2.2316 0.9062 0.7225 -0.9033 0.6454 -0.9518 1.4899 -0.8562 -1.9082 1.7061 0.7794 2.6213 2.7363 2.3395 -1.8541 -2.295 2.0598 0.4114 0.6801 1.9928 -2.0661 -1.8514 -1.046 -0.1065 2.0495 -1.9877 1.8838 2.0505 1.1958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4F4900000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.7686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18272370888357845555 10816530 90 18341894047974361011 11374522 174 18261967356854575116 11386260 185 18129951053128961310 11399510 152 16154536572660487555 11578821 258 18124594173272501409 12013929 29 18412824698523306669 12061779 8 18115027549182222716 12539747 72 18187087291115437563 12539765 74 18059577932923045639 12925494 130 18340484568599108707 13944108 23 18410577301879222532 15064981 194 17775845723528500075 15082195 135 17988928829526205034 15347590 135 12396592866406593750 155225 6 18410014381025390077 16067689 134 18265059200484324140 16096371 109 18041837294885367987 16758388 162 18117269268660282675 18393751 57 18187929418644156443 19053607 189 18195239147622351040 19302320 297 18338514145041300370 19309040 13 18270400619819416918 20691028 202 18412821404578841211 21133410 62 18191321548747372418 21647283 7 18261397720111593723 21792965 106 17257652747973553872 21895431 317 7853268941093108033 23569914 152 17986417554691865012 23569914 2 16340303705344614424 27425 322 18260263070544629018 2748736 6 18340479049787523359 353859 123 14165904287512151721 3711267 37 17774442673486915761 3918712 181 18272363166401922841 4258327 124 18272653442457706011 4366758 26 18118971540325313468 4408954 64 17171772806587827034 57591035 28 18196392351210710486 58902169 19 17845923044561991887 5951187 136 18343311374983130174 6036956 94 18412833482370094209 6058803 2 18194379303871246802 6898599 12 18200870802987826559 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 757.18 27.95 7.27 1.62 64.11 3.51 -0.05 34.96 0.72 -10.39 1.25 -1.75 0.87 -3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1608.595 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 57 42 65 35 5 31 39 22 44 10 14 45 27 36 37 38 34 28 62 30 54 46 9 32 15 48 19 64 43 33 13 60 68 59 70 61 8 18 73 76 23 66 20 67 52 16 25 17 47 51 71 1 7 56 69 40 2 53 6 74 49 26 63 21 29 58 4 72 41 12 11 55 75 24 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 1.45 10 -0.48 11 0.06 14 0.36 15 0.36 16 0.57 17 0.3 18 0.3 19 -0.01 2 -0.57 20 0.3 21 0.37 22 0.37 23 -0.14 24 0.14 25 0.12 26 -0.15 27 -0.15 28 -0.15 3 -0.65 30 0.1 31 0.57 32 -0.15 33 -0.15 34 0.06 35 -0.15 36 -0.15 37 0.09 38 0.42 39 0.06 4 -0.65 5 -0.57 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.85 71 0.15 72 0.15 8 -0.66 9 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 5 10 20 23 24 25 rings 6 19 23 25 26 27 28 rings 6 30 32 33 35 36 37 rings 6 7 11 12 13 14 15 rings 6 8 9 17 18 21 22 rings 39 1 0 1 0 0 0 0 1 2