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5.3212 -6.2404 -7.0859 -4.7847 -7.2033 -3.9686 -8.0217 -2.4985 -8.1445 -1.7094 -9.0231 -9.162 -0.2535 1.1244 1.7011 1.8551 3.739 3.0084 3.1624 5.1023 6.285 7.5714 6.1023 8.6752 7.206 8.4925 -6.6912 -6.26 -8.0883 -6.6694 -4.7296 -4.2926 -7.67 -6.214 -4.4113 -4.0355 -7.5653 -9.027 -2.4435 -2.0502 -8.5454 -7.1398 -2.1323 -10.0219 -8.6055 -8.185 -9.7971 -9.6148 -1.3368 1.1364 1.4111 3.4476 3.7224 7.7418 5.1178 9.677 7.0643 9.3519 3.2247 0.1295 2.249 -2.8461 2.4006 1.6144 1.9296 0.143 2.0802 -0.6503 1.679 -2.1385 1.859 -2.9661 -4.421 1.4774 -0.3153 -0.2429 -0.8319 -1.2036 -0.6871 -1.276 -1.6661 -0.7653 -1.2619 0.5729 -0.4202 1.4147 0.9181 2.3272 3.4617 2.0584 1.7022 0.8944 2.526 0.0659 -0.3204 1.4616 3.122 -0.5517 -0.2166 0.6383 2.2975 -2.2293 -2.5793 1.2581 -2.5165 -2.9243 -4.9136 -4.9624 -4.4992 3.2962 0.1582 -0.8912 -0.6259 -1.6768 -2.3 0.9972 -0.8065 2.4569 1.5735 1.357 0.4338 0.8897 -0.68 -1.3822 -0.3783 -1.4552 -0.7854 -0.1671 0.2354 -0.3281 -0.106 0.9705 0.8352 0.4154 0.7781 0.2351 -1.033 1.305 -0.1609 -1.231 1.1071 -0.3677 -0.2188 -0.4293 0.1292 -0.2917 0.2668 0.0564 -2.3793 -1.1056 -0.3421 0.6308 -1.8081 -2.2353 -1.7745 -0.8538 0.6218 0.1683 1.2281 0.305 -0.6688 -1.1165 -1.1238 -0.1304 1.7828 0.8848 1.848 0.3873 1.1233 -0.5781 2.2313 -1.8702 2.2949 -2.2234 1.9481 -0.7015 0.3012 -0.4556 0.5378 0.1635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043550F300000018 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 17915176819999100808 10674148 151 12031779258942672804 117089 54 18335703897502505299 11828042 226 18200875210025413320 12373685 5 15791730789230480720 13165053 68 18189900992392727551 1361 4 18261670364541039467 14142895 15 18408886261269321740 14347424 109 11314323737221959630 14671636 106 18408604794988072775 150020 25 18410289181601966740 15142383 8 8286192864866791324 15301273 46 11095876069059647972 15461852 350 18259989253530665901 15538507 19 18342744057427490947 16067689 302 18272653484357820156 18335252 98 18342176656822392230 20157964 124 18340205177641184108 20554085 129 16443347534075931536 21049683 271 18344143696305661792 21150785 3 18200869587558995436 21196832 93 18334859433379376611 21403212 168 11241973668169049344 21585481 151 18337677512574676795 21591340 7 11819286546563893969 21792938 79 16916779751973448314 21796203 349 17203328953413865233 21867126 195 18270397330486923559 22149856 69 16271648858838217882 23424782 7 18410572894367109409 23522609 53 17202780197995211152 23729398 52 18127690637421690865 2747138 104 17917421013009006601 3525247 94 18187639164627666850 395649 100 17676210191231581659 4325135 7 17988637451003717212 437795 163 18334009484931567027 44280117 145 18260268539050404853 4461854 278 17275103955456526031 484989 97 18411701006577625249 54039377 194 18343581863580690183 54583773 228 18336270132193109908 6086070 43 14201691883045097501 636775 8 18412831274424146295 9980921 7 18187369874705289964 999808 66 18272087185299904095 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.33 33.19 3.76 1.17 25.68 1.98 -0.01 21.46 -3.23 11.06 0.45 0.52 -0.35 2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1171.914 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.5 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 24 25 66 42 34 12 20 59 46 41 51 50 29 9 43 3 63 53 52 19 69 82 49 83 16 30 26 67 38 78 17 27 10 6 62 45 18 84 65 37 39 47 1 23 44 32 81 71 75 64 54 57 60 2 76 74 33 35 72 80 70 79 22 56 4 68 55 28 7 15 40 21 13 5 31 48 58 11 73 8 36 14 61 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 13 0.34 16 0.66 17 0.08 18 -0.15 19 -0.15 2 -0.23 20 0.09 21 -0.15 22 -0.15 23 0.4 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.57 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 29 1 0 1 0 0 0 0 1 1