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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -5.2247 -6.9771 -2.4921 0.011 2.2779 -3.4697 1.102 -0.8565 5.2308 -5.2975 -5.0108 -4.8363 -5.7052 -5.449 0.448 -1.0464 -5.7945 -2.3953 2.4797 0.1542 1.1243 3.1628 3.1712 4.5571 0.8807 2.0193 2.4917 4.5342 1.5322 2.6707 5.2352 3.1948 2.4269 4.5682 -0.1673 1.4495 -6.3713 -4.7975 -3.93 -4.8744 -5.2178 -5.6492 -6.7642 -6.5304 -5.1937 -4.9511 -3.2895 0.3964 2.6806 1.4275 5.1266 1.3966 3.3702 -5.8703 6.3115 2.6747 2.935 5.1251 -0.8899 0.759 -0.6042 1.7766 0.4019 1.5502 1.4995 0.1102 -2.2798 3.3576 0.3708 -0.4556 -0.3298 0.5468 -0.7222 -1.7977 -1.3406 -0.8801 0.0031 -2.3456 0.7043 -0.6401 0.2718 -1.2029 -0.4919 -1.2024 1.8305 -1.5951 0.4875 -1.6713 3.1234 1.6231 -2.6039 0.3264 4.2088 2.7085 -2.7674 -3.689 4.0014 -3.7704 4.7146 -0.1026 -2.0017 -2.7674 -1.1956 -1.4677 0.8157 0.271 -0.0294 -2.5149 -1.9933 -3.3087 0.4182 -2.1088 1.3483 -2.5729 1.058 5.2409 2.5549 2.2121 -2.8544 -4.4627 4.8457 -4.6125 4.7144 5.1462 5.3189 -1.1117 -0.147 0.539 -1.0242 -1.3575 -1.706 -1.0375 1.9747 -0.659 -0.7675 -0.1953 -1.2609 0.3246 1.773 -0.8179 2.025 2.8357 -0.1575 -0.8578 -1.0761 -1.1237 -0.9137 -1.2227 0.4504 -0.384 -1.6117 -0.5838 -0.0133 1.5001 0.3277 -1.7561 0.5726 2.086 -0.0574 0.8433 1.6224 0.6503 -1.4363 3.034 0.2194 0.1926 1.8936 -1.7457 1.482 3.0864 1.7486 2.7978 3.8406 2.6819 -0.1724 -1.7625 -2.0538 0.5369 -2.2956 0.2693 2.9033 -1.2182 -0.1945 1.3998 2.0794 1.0508 -2.2592 -1.8308 -0.6339 3.299 2.7206 3.9151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04814AA500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.2771 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18261683588644551678 12166972 35 18060409223684059459 12788726 201 18195252122607762798 13009979 54 18122903123971815438 133893 2 17484761083266487052 13583140 156 18335987549552835935 14068700 675 17917139504020729473 14950920 106 18198929044458087163 15439362 3 17910107251167693172 19319366 153 18335707178409302438 20642791 105 17904750090949943110 22223350 30 17909816649089748568 23559900 14 18040716983226037255 244849 19 18188773967441979715 24941158 1 18046371856767626915 3411729 13 17416947599895980426 376196 1 16911147103954243688 4058900 60 17909263929743112368 4073 2 17385453115462774271 42626532 9 18041288699107671441 5081480 168 18270699652390207349 513532 50 18187916322143633299 57527293 21 16556743484300897790 6086070 43 18201425957754083143 79837 15 17116915817165940408 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 691.59 13.36 5.26 2.37 21.72 4.57 -1.52 -10.19 0.01 -5.9 -1.13 1.21 0.24 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1506.706 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 36 17 66 31 6 25 56 44 41 67 48 20 30 76 52 55 49 37 69 18 27 3 10 71 79 70 34 73 32 14 74 5 16 15 13 61 75 9 65 2 40 63 78 26 54 38 39 21 43 62 7 22 35 51 29 72 4 50 45 33 8 12 68 77 19 64 42 60 57 59 28 53 23 46 24 58 11 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.65 12 0.36 15 0.13 16 0.14 17 0.66 18 0.72 19 -0.02 2 -0.57 20 -0.3 21 0.05 23 -0.15 24 0.31 25 0.08 26 0.08 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 0.33 8 -0.57 9 -0.62 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 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 1 2 17 anion 3 11 13 14 hydrophobe 3 7 8 15 cation 5 7 8 15 16 20 rings 6 21 25 26 29 30 33 rings 6 22 24 27 31 32 34 rings 6 9 19 22 23 24 28 rings 36 1 0 1 0 0 0 0 1 2