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1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 17 2 18 19 53 1 1 19 17 20 22 56 1 1 23 7 28 27 65 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -0.2169 -0.2565 2.1145 0.1079 -0.4499 -1.6715 0.0539 0.3998 0.4177 0.0525 1.0383 0.344 -1.3882 2.488 1.7948 2.7716 -1.6192 -1.875 -1.8003 -1.3979 -2.8423 -3.2473 0.5683 -0.1372 0.9356 0.4419 1.132 1.6246 -0.524 0.6292 0.2219 -0.3521 0.0676 0.2555 0.6658 -0.3145 0.5059 -0.4745 -0.0643 0.2117 0.8737 0.8903 0.1373 -0.3217 -2.0961 -1.5193 3.1615 2.7003 1.9666 1.9827 2.6995 3.7981 -2.3258 -1.1798 -2.8805 -1.1567 -1.7567 -1.8803 -2.65 -3.7336 -3.0814 -3.5301 -3.9486 -3.3792 -0.2616 1.9858 1.4595 2.5441 1.2455 1.9048 -0.9375 1.0882 -0.6779 0.4931 0.8263 0.8405 1.1116 -0.6566 0.8253 -0.9181 1.7603 -0.106 -2.8402 -5.855 1.2128 2.1501 -3.0463 -0.7824 -0.4482 3.0525 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-3.0734 -4.2775 -4.0638 -2.0785 -3.4932 -3.7265 -4.694 -5.1088 -0.5434 1.1956 1.8116 -1.574 3.3478 5.3284 7.6693 5.9549 9.9134 8.1581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6DCDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 14950293223944065574 10411042 1 15237695890651651878 11146346 60 15311431107995170889 11297750 10 14951146637997965927 11991303 11 15312555899425773156 12539745 222 14573152867210665047 12539747 164 15737312660047701619 13911987 19 15318188693100436245 15264996 74 15094409541670328380 15324884 4 17045069522481633046 16114785 44 14799717146260283702 22019808 50 15377863566244322432 23523766 6 14725974379039785590 4409770 3 15892122875315063655 44802255 64 15671444156816378757 4938544 92 15593482129645448489 504843 32 15674256767832515174 5372103 7 15241629608517534612 6086070 43 14600989524991804305 6677587 24 12720442750858272668 6698420 124 16405557435197603859 9982175 41 15376745276549692141 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 751.93 22.67 6.89 2.32 82.17 4.79 -0.73 -22.96 3.08 -17.64 3.56 -5.58 -0.82 2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 21 13 20 8 16 22 17 9 18 15 7 10 3 14 12 5 19 6 23 4 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 3