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-1.6746 -2.7784 1.6007 -3.2563 1.9842 2.6929 1.657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AFD8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10735874002200555293 10319926 262 15410901751843502491 10622 236 18046620106331528746 10692045 39 10663560174345414060 10928967 22 18059565897453698830 11796584 16 17561081436218869917 12422481 6 16702025283560852389 13150687 139 18116168813204922268 13533116 47 18408041792972622614 1361 2 18187654664737188196 13617811 41 18260261988534344069 13782708 43 17203603818298497629 14347332 77 18340482279661270489 15001296 14 17916293008478361559 15183329 4 18131355224050566455 15348495 7 12319732587759626341 15537594 2 18343300392060404071 15799311 1 18410586071463878587 17134984 74 18262238931963101870 17492 89 18124876759975120662 17909252 39 18342172237712501954 18393751 57 10087642641943769077 19246450 95 11310673242115549780 19319366 153 18261384568706117522 20567600 234 9295285045588573785 20567600 247 18342174500701076847 20715895 44 8430327822075821462 21033648 29 10951508015432645113 21599406 157 17749105599886374295 21641784 216 16660635229222120557 21859007 373 12966587300447435339 21987483 16 11815309630328354037 22950370 63 18413389826172969777 23522609 53 18126596511719450153 23559900 14 18337663231164553313 23569914 152 17618748425063029797 25222932 49 18201709670487830708 2748736 6 10809340066212070591 2838139 119 13262670478348444813 3089732 80 18202849867765990215 3117164 225 11455889161236874684 329604 57 18409729534515085282 3459 39 8934730933418605613 3472631 163 15213595558544173676 34797466 226 16805325504733347685 404807 78 17898022466984081346 439807 62 18409731720632229567 4435113 14 18128838454488024815 444735 86 18409163299186145234 465052 167 17131841984008759372 5372103 7 16444484562327343916 6058803 2 18048612426091755856 6669772 16 18195523929534020600 960060 61 18407762538683849600 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 18.29 3.56 1.78 17.82 2.31 -0.51 9.04 -7.42 -3.8 1.17 -2.08 0.27 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 19 16 6 4 24 17 8 10 22 20 23 26 9 14 11 5 30 25 31 18 27 7 15 13 28 21 29 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.2 11 0.27 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 6 -0.55 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 28 1 1 0 0 0 0 0 1 6