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13039191407324505213 10299344 5 18343868831282573313 10577160 183 17989200440397217431 117089 54 18055640508521836526 11973863 73 18342466924604428041 13248334 5 18051692436411585641 13383668 1 17095791154803923752 13533116 47 18340204188823429009 13668630 136 17676767673807490777 13673619 4 18408601461349932181 13685833 64 18408886247783000201 13690498 29 18260822653528227749 13782708 43 18410007737043429109 14565420 104 12031792456855603196 14931854 50 17313382292677194227 15198563 99 16878212096785842085 15320294 125 17918272074006002471 15352257 5 18335984255011947047 15475509 35 18273206496363164656 15510800 12 18114187436114003938 15519825 34 15266477652466087741 16994733 274 9367337120155729036 17134984 74 17749385958440496554 1768 124 18272090478986471382 19301679 30 17845664633675243676 19841028 212 18407757027882431442 20028762 73 18270679767166835302 2026 5 18260544472717826946 20567600 247 18410009910370415568 20721686 124 7853585617026113368 20771845 140 16988848276101685934 21130935 74 18270116787343022858 21197605 99 18341612586800852750 21344244 181 18040718094936934131 21585483 132 17969775294627686994 21987483 16 17557693948964239131 22002106 203 18261667057838481618 23522609 53 18054541155423033673 23569943 247 18411699864422955587 23576562 1 13696169451933060479 25269216 80 16443064985641538061 2748736 6 8430596111513580311 33532 11 18410292518775224583 3383291 50 18411133636697538563 3711267 37 7997701926109038455 397638 26 14764349349319470663 397830 11 11455884819526274277 406291 66 18411417280685129994 439807 62 18409449185062256445 44880568 143 16877939412757970532 46194498 28 17313382370303428804 465052 167 18273495667784437940 474113 269 18201146699207233831 5104073 3 15410073767742496965 54039377 194 18341333302119949470 5470011 282 17967816071774081508 5718773 13 18410291393488524798 6712543 237 15913327983670017399 96874 4 18343016696807316183 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 27.57 3.22 1.11 31.43 1.32 -0.04 27.5 0.73 -4.76 0.35 1.2 -0.25 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 53 38 79 47 51 6 16 72 65 20 43 46 69 55 67 81 76 35 40 25 54 82 22 75 23 57 10 50 15 9 58 68 70 28 29 45 80 3 62 11 59 36 66 71 8 63 37 77 14 56 73 13 24 27 7 12 17 78 4 21 30 32 2 34 18 49 74 19 26 33 60 48 52 64 31 42 41 61 39 5 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings 28 0 0 0 1 1 0 0 1 3