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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413E32200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.6327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18124291849216124793 10119406 146 18194693553811296182 10165383 225 17968374547131274565 11456790 92 18264786496721602867 11513181 2 18199182876255393830 11828532 37 18046065132354116835 12104220 1 18337387146271676348 12107698 1 18130776906904925997 12156800 1 15892028150201967181 12403259 226 17974856378066187987 12608794 3 18197803157019044867 12645989 146 18200591535122944855 12712778 12 18335133228542845688 12788726 201 18339071580636073482 13692115 27 18042691779013664610 13947920 75 18334574608338484568 13947930 73 17462324401555669771 14279260 333 18340202973869898022 14394314 77 18127413354622905689 14466204 15 18410288116439033946 14725015 67 18337386162729115395 14931854 50 18337091390396441861 15021287 119 15864070983938052550 15183329 4 17458060474300014486 15297060 5 18270683052082808257 15351339 4 18263068930066380131 17627616 140 18046900489879682987 17980427 23 16701752664700801520 19611394 137 18272082825956195328 20600515 1 18409454669857495340 20642791 105 18187649132824143579 20764821 26 18266477544972437321 20775438 99 17047637200519654935 21033648 29 18058997480439192626 21458453 9 17988066890648050264 23559900 14 17971466545189279373 24893992 56 18260543455901756263 3383291 50 18409162251436008939 373842 8 18269547416229800280 392239 28 18272089370805950240 445580 42 18408047312016323113 460360 51 18189344622546085188 484989 97 18189046664202174455 49967989 163 18261692445057481646 5171179 24 17986660661555400384 6376802 137 17704352173558270401 70634741 139 18188216498220567556 7226269 152 18409728435304209508 9981440 41 18334576815825684859 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 14.31 4.69 1.96 25.93 1.3 -0.08 -3.34 -1.54 -5.38 2.42 -0.33 0.07 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1344.593 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 50 68 8 60 28 53 44 70 27 45 55 65 24 18 43 37 62 63 32 7 64 51 59 17 42 52 54 33 66 11 56 67 16 29 9 39 12 46 6 57 2 69 22 61 49 13 4 26 38 36 31 19 58 3 34 14 48 5 21 40 47 25 23 10 35 30 15 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 5 0 2 1 1 0 1 4