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-0.1391 -0.0433 -0.5055 -0.7822 -0.6819 -0.3141 -0.9659 0.6153 -0.5726 0.0346 0.3053 1.3475 1.4412 -1.1373 -0.8442 -1.3828 1.7055 1.9866 -1.1667 1.2991 -0.0713 -0.173 1.2457 -1.5986 0.4662 1.8779 1.7915 0.4141 2.428 -1.154 -2.329 -2.498 -0.558 -0.225 -1.3292 0.7634 2.0389 0.2429 -1.8195 -1.2844 -1.6647 1.8273 2.2501 2.1128 2.6041 1.2318 2.6311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F4B6D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.316 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409731767871653606 10050765 1 17984413311691232828 10162869 55 17917704722143638245 10299344 5 16950565475718561600 10429389 143 12751231524055590690 11135609 187 12607397798055310262 11456790 92 18272646823343300440 11646440 116 17846500322373084656 12035758 1 18273208699459698260 13008946 113 18123746719952654440 13383668 1 17968090950662915043 13540713 5 17984412216411210828 13560911 43 18342178869005389641 13668630 136 14851611011942991651 14415361 349 13984665871238753801 14849402 71 18059293283016034545 150020 25 10087638212882674354 15131766 46 17316778865027801660 15183329 4 17917713496044814860 15247644 1 15140959548291300568 15352257 5 16732700528293746442 16991971 28 13045952312924275011 16994733 274 14764348215010897299 18608769 82 18333734641505251659 19315958 150 18202278101347535790 19611394 137 18041289858949346609 19841028 212 17677886822142374450 20105231 36 18187366485738826706 2026 5 14274558610989223016 21424621 283 15554456175540294663 21756936 100 16559032693231641295 21781051 124 18262533532507913302 22149856 69 18059309651083021705 22224240 67 18272936033619544071 24771293 8 17275091861013144856 3009799 131 9943806668805356167 3178227 256 18342179972478966577 335352 9 18272645766781325964 4093350 32 16056605313894816950 4516262 110 15266790902233325737 4625314 4 17022904571262698613 5028188 123 14923943410520394350 504579 68 10375874100083919056 5104073 3 18057878237399407370 5385378 56 17917718958948219143 5758199 1 16559032679581952199 5937810 71 10231769885824559211 6081469 158 16805321111361696591 6679774 75 18334847338535824018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.9 25.95 2.33 1.64 9.79 0.25 -0.36 -4.93 -15.5 -1.2 -0.03 0 -0.21 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1362.471 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 40 36 60 14 6 68 57 52 67 32 46 20 7 30 5 16 51 13 25 34 24 29 42 61 39 49 21 19 59 58 66 38 28 1 41 50 35 56 62 63 37 33 48 47 17 54 11 18 23 8 45 31 43 4 65 12 53 64 26 3 44 10 15 22 27 9 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 11 0.28 12 0.27 13 0.27 15 0.08 16 0.08 17 -0.15 18 0.31 2 -0.36 20 -0.15 21 0.41 23 0.1 24 -0.15 25 -0.15 26 -0.33 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.47 31 0.28 32 0.18 4 -0.6 43 0.36 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.27 53 0.15 54 0.15 55 0.15 6 0.03 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 cation 1 6 donor 3 4 7 21 cation 3 5 7 30 cation 5 6 22 24 26 27 rings 6 15 16 17 18 19 20 rings 6 22 23 24 25 28 29 rings 6 3 8 9 10 12 13 rings 6 5 7 18 19 21 30 rings 32 1 0 1 0 0 0 0 1 3