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-2.6392 -1.5292 -0.7735 -3.1259 2.1847 0.8111 1.1444 1.5815 1.7751 -0.308 1.2971 -0.7657 -0.911 0.7116 -1.9279 -0.3321 -0.9804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0042104F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.9648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 11242239754705200143 10076449 9 18408045104265801000 10677351 14 18259984881217542085 11411753 29 18272081708326201865 12082328 90 18272089353636539208 12539745 222 17917715687158793649 13540713 5 14547025494855063049 1361 4 18263642862584045178 13668630 136 18341891870953319792 13673619 4 18408882954039268473 13690498 29 17676200265546492221 14556957 393 15430036518257723319 15064986 266 18272367529936299137 15183329 4 14707209903140454656 15198563 99 17241031155743613749 15392192 29 17894922828415691673 15461852 350 17967536740550267590 1577012 14 15719672052921427776 16067689 302 18341612668410551360 1818759 1 17846501422427771278 18603816 31 17987789839651112975 18643901 69 18260829302717265561 19246450 95 16056609694914348657 19302320 297 10879989168955153570 20105231 36 17917999348321350054 2026 5 18412260632316867955 21150785 3 17603590703902166632 21267235 1 17988645164954605560 21792934 111 11818986402060075596 21792965 326 13190882196895167447 21792965 96 18041278774198263149 23522609 53 15266494196611994960 23576562 1 16443927079582095302 25269216 80 17530964675031748105 255183 451 18261391191102589637 2851757 41 18339082700766384299 4339292 15 18261383459992073218 44880568 143 18114178584857079876 504843 32 12613052582010280872 5372103 7 12324235066516700571 54039377 194 18342178877431299599 5937810 71 12613298843288304031 6009941 240 18130225939952984729 6058803 2 16157054389526748729 636775 8 18341900663015125254 9953998 17 13183013016868284705 999808 66 18273493463885543917 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 632.7 32.09 3.15 1.57 25.2 0.91 0.37 36.14 8.63 -5.43 1.23 -0.02 -0.64 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1355.624 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 104 38 88 92 27 48 61 50 5 14 44 82 23 65 22 79 83 62 101 10 9 77 39 45 85 12 43 97 72 95 6 60 66 46 35 81 41 91 90 68 17 93 105 73 64 57 18 34 56 96 8 80 63 37 30 42 55 106 89 58 47 53 67 107 99 108 102 31 15 86 70 54 13 69 98 100 20 74 75 29 84 76 103 36 51 52 32 49 24 78 4 16 7 11 87 33 59 28 21 94 19 26 40 2 3 71 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.34 10 -0.47 11 -0.55 12 0.03 13 0.09 14 0.54 15 0.08 16 0.36 17 -0.18 18 -0.04 19 -0.15 2 -0.34 20 -0.15 21 0.34 22 -0.15 23 0.57 25 0.66 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.08 32 0.28 34 1.3 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 42 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 11 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 12 13 14 17 18 rings 6 12 13 15 19 20 22 rings 6 26 27 28 29 30 31 rings 34 1 0 1 0 0 0 0 1 2