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1 1 1 1 1 1 19 1 22 20 41 2 1 20 6 19 21 42 1 1 21 7 23 20 43 2 1 22 2 19 34 44 1 1 23 2 3 21 45 1 1 24 3 27 29 46 1 1 25 1 4 26 47 1 1 26 17 25 28 48 1 1 27 8 24 30 49 1 1 28 9 31 26 50 2 1 29 5 24 35 51 1 1 30 18 33 27 52 2 1 31 10 28 32 53 1 1 32 4 31 36 54 1 1 33 5 11 30 55 1 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 77 78 -2.195 0.606 1.9845 -4.504 5.543 -2.4768 0.2452 2.1973 -4.3082 -4.6543 6.9509 0.4265 5.5474 -6.8283 -4.2909 3.6991 -2.8218 4.7777 -1.6588 -1.3309 -0.1799 -0.3845 1.0085 3.1348 -3.5179 -3.7934 3.2615 -3.8402 4.3889 4.5939 -4.8018 -4.5123 5.7677 -0.6288 4.352 -5.5654 -3.1584 4.3113 -1.9596 4.6151 -2.3775 -1.0625 -0.5126 0.0258 1.4611 3.0434 -3.6408 -4.7849 3.1404 -2.8401 4.5077 4.569 -5.8313 -3.5432 5.9222 -0.6037 -1.5664 4.3015 3.5026 -1.8627 -5.6041 -5.3578 -3.1976 5.2134 0.5509 2.2695 -5.1921 -3.7499 7.7031 0.2541 5.5038 -7.4819 -1.2347 -2.28 -1.4856 5.6587 4.447 3.9587 0.5297 0.6415 1.7139 1.0319 1.1572 3.284 3.9592 -1.1556 -2.5126 -0.0291 -0.6667 -0.982 3.8965 1.7602 -3.6598 -3.711 -2.2444 -2.1256 1.3854 2.7509 2.6465 0.7503 1.9057 1.0366 0.1091 -1.2851 -0.2942 -1.2484 1.8907 -0.9852 -0.1566 1.1823 -0.0097 -0.6514 3.1756 2.2362 -3.3522 -3.3914 -4.198 -4.3842 1.5457 3.4576 2.1538 1.383 2.5102 0.8191 0.0282 -1.601 -0.1363 -1.1023 2.1659 -1.3678 -0.482 1.5713 0.2785 -1.3921 -0.7125 2.9539 3.8055 -2.126 2.4404 3.1676 3.3217 -1.9668 4.4127 -1.2903 -2.6687 0.2788 -0.2297 -1.8804 4.7081 2.4468 -4.1991 -5.2284 -3.8064 -4.2963 -5.3994 -4.1987 0.445 0.9934 -0.5553 0.3036 0.1543 0.193 -0.5147 -0.3917 -1.8033 -3.221 -0.1827 3.455 0.3246 -1.0242 1.7952 -0.0506 0.6735 -1.3699 1.4561 0.8513 -0.1488 2.0234 0.4683 -0.0566 0.7725 0.2007 -0.8014 -1.329 -0.2597 -0.4962 -1.8089 -1.1202 -0.6352 2.5699 0.5615 -1.4515 1.4326 -1.0663 1.7692 -2.156 2.2704 1.6466 -1.07 2.8218 1.2662 1.018 1.8602 0.5525 -1.8802 -1.7544 -1.3165 0.5335 -1.6195 -1.4555 -1.683 1.7719 3.1293 1.6327 0.281 0.3644 -2.5258 -0.9148 0.8447 -2.2742 0.2894 0.5687 -1.4293 -3.4023 -0.6168 3.7849 0.8585 -1.2406 0.9502 1.947 2.6731 -2.4717 -1.786 -3.0106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367EFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17394169167500367672 10369192 42 14490478556192601993 10764073 3 18195560111061131251 11136131 41 18410566324159098394 14068700 675 15123212387068250327 15001296 14 18410566258642767343 15163728 17 14490758888555083393 16628084 112 17904201426105331311 19301676 85 18195813959922412311 19958102 18 18116996585322689189 20775438 99 18339903983441430670 21033650 10 17095520720722022257 22393880 68 18114176479652165224 23559900 14 18411135879039647776 23572383 38 18409729603561421226 32027 91 18337393734503510506 4073 2 18409731789668399276 4098825 35 18412258463547397829 4394409 98 17680694935256794387 46194498 28 17754175606820555557 463206 1 18122925139536052042 5283173 99 18114742758395515128 613672 6 18410575072231909722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.31 15.01 5.59 2.29 6.59 3.1 -0.46 1.36 8.17 2.9 -0.18 -2.52 1.63 3.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 13 8 20 22 12 7 19 5 17 15 14 10 9 18 23 6 21 11 2 3 4 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.56 26 0.3 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.3 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 6 -0.68 60 0.37 63 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 19 20 21 22 23 rings 6 4 25 26 28 31 32 rings 6 5 24 27 29 30 33 rings 40 15 15 0 0 0 0 0 1 4