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-1.3682 1.5654 1.1746 0.6985 -1.547 2.7024 2.4301 1.2777 -2.521 -0.1655 -2.042 0.0998 -1.1503 -2.1112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0393AE6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18125141979043805943 10721379 63 18196102268059819013 11059845 2 17487922033521019907 11069576 57 17838879779396003631 11377469 6 18342741810769393755 11477941 20 18263381222050553308 11607047 141 18264501749212128243 11756154 67 18341053995515991615 11763715 3 18263380122116756852 12107183 9 18271535234715640401 12788726 201 17898849041576125777 1361 2 18123190375510721108 13690498 29 18267028241705877142 13692115 46 18051147895325311805 13757389 114 18122914127213927509 13785724 45 18410574002996166607 14114206 34 17822293422751659546 14347332 77 18265332811834649834 14675019 173 18409732842330629383 15324884 4 17984103077302739520 15664445 248 18190730015417161520 15878777 1 11853480249453001040 16628084 112 18120940507958085371 1813 80 18337942485162955163 20028762 73 17834383897688297872 20771845 140 17548119482791939417 20775438 99 17905031904892472987 20775530 9 18272357664137697358 21365058 113 18261678155569022815 21716022 299 18265064685099149084 2260408 40 18128807724260181441 24893989 43 16537273366022685941 255183 451 18411135879176031135 3388396 114 17970660509146702188 38695281 34 17398099942923514169 4394409 98 16249141585209096918 4516262 110 17759233391286024989 46194498 28 17972302174184456149 4756326 101 12822732666990586699 484985 159 17629204814301648234 5081480 168 18041544958420655487 531348 171 17759533166781059202 54076057 127 17901394708402160131 6700243 42 17770531671660779870 70251023 43 18409168835092781440 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.02 14.39 8.06 1.74 3.59 10.98 -0.34 -31.31 4.67 -1.81 4.36 -0.32 0.15 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 96 97 32 94 24 86 35 28 7 55 95 40 8 21 67 53 13 45 37 73 5 79 99 98 90 47 101 27 60 91 85 102 2 38 25 93 82 22 3 9 77 87 92 48 10 59 64 36 72 34 31 6 20 11 81 66 54 84 69 49 61 74 75 43 29 76 42 16 52 58 100 14 51 89 39 4 62 18 68 104 71 41 26 80 15 30 103 78 17 12 46 19 56 83 44 65 23 88 33 50 70 57 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.12 11 0.27 12 0.27 13 0.27 14 0.71 15 -0.24 17 -0.15 18 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.04 29 -0.15 3 -0.57 30 -0.15 31 0.16 4 -0.02 41 0.37 45 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.05 8 -0.41 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 acceptor 5 2 28 29 30 31 rings 5 4 8 23 26 27 rings 5 5 9 10 11 12 rings 5 7 15 17 18 19 rings 6 17 19 21 22 24 25 rings 31 1 1 0 0 0 0 0 1 2