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5 16 22 47 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 76 5.3381 -4.6739 0.9293 2.0921 1.9325 -2.7422 3.2779 2.9252 0.1417 -0.7821 -0.7134 0.8423 1.2297 -2.0237 -1.939 2.5292 3.0726 1.1847 2.4845 -4.0873 -4.8409 4.0938 1.8622 -6.3095 -4.6923 0.1725 -7.1343 -5.5212 2.8222 -6.986 0.4948 1.8026 3.0078 4.463 2.296 3.4512 -0.2253 -1.1203 -1.0765 -0.1028 1.3083 0.1186 -1.7553 -2.6203 -2.5325 -1.6514 3.5537 4.2635 -4.4885 4.2366 3.797 -6.3947 -6.7475 -5.0077 -3.6416 -0.8613 -8.1901 -6.8147 -5.1082 -5.4484 3.8555 -7.5354 -7.438 -0.293 3.6757 5.9738 2.5053 4.5365 4.9619 5.0186 2.7504 2.3388 1.2414 3.5016 3.7864 4.1096 -0.6507 0.2203 -4.026 6.1043 -1.9451 -0.6674 1.4516 -3.6303 -0.1688 -0.493 0.4136 -1.4706 0.8 -1.3021 -0.4414 0.3778 -1.0111 2.1925 2.5703 -0.2992 -0.5604 -1.1427 -3.2553 -0.8462 0.6432 3.1753 -1.0157 0.4744 3.8734 0.1856 4.4824 4.8257 -4.9397 -5.3669 -4.9505 6.3928 -1.0265 0.4465 1.4127 0.5394 -1.2792 -2.272 -2.314 -1.4127 0.0557 -1.4199 -1.2142 1.4232 -1.4699 -2.1935 -0.5883 -1.7501 -0.0284 1.5591 0.7944 2.9364 -1.1523 -1.9248 -0.3477 1.3812 4.0733 0.0022 1.068 5.2305 -2.9892 -0.7482 -5.6576 -6.3734 -5.3732 -4.6812 -4.2347 -5.9443 -4.6755 7.4538 5.8285 6.2498 1.0565 2.1641 0.3239 -0.9959 0.5927 1.2263 -0.1066 -0.7388 0.9442 -0.2624 2.1036 1.4706 0.5025 0.1171 2.4279 0.2833 0.3893 0.1567 -0.1984 1.2111 -0.0567 1.5178 0.076 0.2603 -0.989 0.0875 -1.0129 -2.2595 -0.5841 -1.9424 -0.2978 -0.6235 -1.3458 -1.4871 -2.6929 -1.3175 -1.043 -0.7204 1.8456 3.0067 2.4469 1.6381 0.4386 -0.7859 3.2021 2.827 -0.5712 -0.3292 -0.548 1.7922 2.4149 0.8762 0.8476 -0.4715 -1.2616 0.3173 -0.753 -1.5371 -2.857 -2.8705 -0.8393 -2.8726 -1.4727 -0.3439 -0.9536 1.7857 -0.6865 -1.9118 -0.5117 -2.1367 -3.387 -3.1505 -2.5816 -1.5837 -2.1945 -0.4539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454F3E800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.4879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17319818744464525157 10815517 723 17550395038212423433 11017883 126 18200863033702815695 11069576 57 18201719557191439383 11093857 51 18270676605463561960 11331351 85 17914064088018928737 11386260 185 18265875988212042597 11763715 3 17978253568058161726 12202916 173 18261661615587091722 12788726 201 17323814265712388171 13617811 41 18410301290195916766 13690498 29 17477230240154998510 140371 6 18410297999179914176 14040221 310 17693096263178367886 14556957 393 17686939058007560334 14674994 50 17336753314305634881 15081414 286 18338526248116624634 15198563 99 17834962974958443447 15320294 125 16772655621823395071 15444296 8 17766001597169545175 15484559 13 18409448115700452086 15664445 248 18340507598693453518 16989378 47 17774176607803577263 17899979 129 18263084469564680813 18365409 1 17486474165190570334 19315092 285 17273690962513604074 20775438 99 17258180018788141262 21033648 144 17898858121801621201 21033648 29 17023739165203061537 21365058 113 18267585715465025615 22121540 332 17604418730162503468 23559900 14 18261945328299155409 24771750 20 18117850025373637156 25019877 29 17545062836493462359 255183 451 18199750250409946711 3103668 31 17615130984284022125 3388396 114 17977704989935491774 376196 1 17971187273240550585 4017518 198 18128541643168744206 4353968 344 17907317455540600166 46194498 28 18334849533569404127 5223283 242 18121491355425616461 59025328 239 18198894821440759815 6677587 24 17903317676470663637 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 12.62 8.65 2.05 27.53 5.46 0.05 -4.65 4.96 -19.29 7.29 1.24 -1.22 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1487.139 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 15 71 16 61 92 80 102 73 14 22 82 54 78 49 88 83 17 33 96 85 77 69 93 4 59 67 40 90 64 57 89 39 48 23 87 95 63 74 75 52 60 104 34 98 21 46 62 32 65 97 3 68 58 55 100 19 24 94 81 66 56 76 42 27 12 50 79 13 7 10 84 101 72 47 53 105 99 44 20 18 51 29 25 37 28 103 35 9 43 5 106 30 11 38 91 31 8 45 41 26 86 2 70 6 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.69 26 -0.15 29 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.3 36 0.28 4 -0.36 48 0.27 5 -0.66 56 0.15 6 -0.66 61 0.15 64 0.15 65 0.37 66 0.4 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 33 34 35 hydrophobe 5 7 13 16 18 19 rings 6 18 19 26 29 31 32 rings 6 21 24 25 27 28 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings 36 1 0 1 0 0 0 0 1 2