60191443 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 29 29 31 31 32 32 33 34 34 35 36 36 36 13 48 14 18 33 36 8 10 14 11 15 18 18 29 60 9 11 37 10 12 38 13 39 40 41 16 17 42 43 15 44 45 19 46 20 47 22 49 22 50 23 24 27 51 28 26 52 53 25 54 55 26 56 57 58 59 30 61 62 30 31 32 33 63 34 64 35 35 65 66 67 68 69 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 11 9 37 2 1 9 8 10 12 38 1 1 10 5 13 9 39 2 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 -0.3277 2.4016 3.5571 9.6252 1.0105 3.0386 5.1326 0.6974 -0.6223 -0.3475 1.7602 -1.947 -1.0203 2.2264 3.394 -3.1574 -1.9335 3.8937 -4.3543 -3.1304 -8.7983 -4.3408 -9.2107 -10.143 -11.0548 -10.4479 -7.8579 -5.567 6.1971 -6.5982 7.4016 6.04 8.4492 7.0877 8.2922 10.6539 0.6169 -0.5104 -0.4276 1.8165 1.5759 -2.0581 -1.0117 3.9163 4.0623 -3.1772 -1.011 -0.7894 -5.2898 -3.1036 -8.3245 -9.476 -8.4268 -10.079 -10.5335 -12.0819 -11.0825 -10.1671 -11.1564 5.356 -7.6469 -8.3298 7.5315 5.1389 6.9646 9.0635 10.9801 10.3558 11.5167 -3.8158 -4.2408 1.3688 1.051 -2.4712 -0.8377 0.061 -1.1482 -1.7777 -2.9602 -0.7496 -0.9944 -2.9354 -3.0752 -2.1473 -1.6176 0.3354 0.2931 -0.911 1.0419 1.821 0.4188 0.4153 2.53 1.4853 0.1243 2.493 1.1425 0.9813 1.7497 0.558 2.3103 1.4636 3.2157 2.7925 2.0296 -0.4475 -2.1123 -3.9372 -1.4311 0.2585 -3.2749 -1.939 -1.9943 -2.6485 -2.6531 0.8582 -3.7877 -1.4107 2.0791 1.769 0.3887 -0.3292 3.4403 2.8085 1.578 1.6137 -0.4001 -0.5136 -0.879 3.5158 2.5763 -0.4763 2.7254 4.2516 3.5483 2.414 2.8309 1.5285 2.1732 0.4526 -1.2728 1.2754 -0.0074 -0.7863 -0.17 -0.5093 -1.0047 -0.0539 -1.5072 -0.8755 1.2961 0.1056 -0.2018 -1.1793 -0.4544 -0.7728 -1.062 -0.3372 0.6929 -0.6411 0.2676 0.8201 1.4562 1.1107 -0.2922 -0.5204 -0.0012 -0.4173 0.5605 -0.3953 0.7281 -0.2276 0.3342 1.4167 0.3313 -2.0516 -0.5458 -2.3641 -1.8885 1.2212 1.7509 0.7475 -0.9097 -1.5082 -0.2261 3.0286 -1.3021 -0.0113 1.6836 -0.7967 0.4381 1.4242 -0.1665 1.0891 2.5444 2.0314 0.5729 0.1363 0.0418 -1.2788 0.8703 -0.8218 -0.5309 0.4362 0.4443 2.1014 1.8678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039672D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.8484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 35 10519988175225461259 10055352 69 18131069377214042433 10930396 42 17240482512273578205 11135609 201 18411703167109711883 11409948 8 18334585664132872393 11478447 183 11600007660684952312 11966995 178 18339649945448965142 12098696 120 18411419492545789021 12592606 108 8502657004534680685 13008946 119 18412539933433297043 13008946 335 18040436590201797042 131240 88 18411420604852706305 13530399 1 17774449266441862241 13740195 50 18335986441698706257 13947947 74 18131346431794381648 14394314 77 18409443704515890116 14617042 71 18343305851607908945 14849402 71 18343586231874419921 15152005 77 11530750514142056305 15347590 135 18040434357209095089 15840311 113 18339648849599107230 19302320 297 18260267473603505948 19315958 150 18343303643292514764 20105231 36 12685079356143230488 20156587 128 14836137519874615420 20501277 279 18408324376752963805 20505436 4 18273489070345835439 21304304 249 7925624514601038713 24771293 8 18410571804004618749 25269216 80 16630229395535097533 4173938 188 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14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4