55433297 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 17 16 16 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 21 22 23 24 24 25 26 26 26 27 27 27 23 13 14 6 7 9 20 19 16 10 16 33 26 27 11 12 28 13 29 30 14 15 31 32 17 19 34 18 21 35 22 23 21 22 24 37 36 25 25 38 39 40 41 42 43 44 45 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 8 11 12 28 3 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 1.8033 -4.2807 3.7396 -3.3609 -0.1708 2.932 5.189 -0.9396 3.3636 -2.3494 -2.9222 -3.0923 -3.0471 -3.9277 -2.912 0.0388 -4.5676 1.4396 -3.5485 3.1875 -4.3777 1.8799 2.307 4.055 3.6148 3.9929 1.9531 -2.4433 -3.9054 -2.2802 -2.0869 -3.362 -0.6682 -2.2647 -5.2254 1.2 -4.8782 5.0762 4.303 3.4478 3.9908 5.0366 1.8968 1.3272 1.5626 4.1511 1.0238 -1.7948 -3.2675 2.5721 -2.4909 -1.7827 1.1279 -2.4305 1.289 2.5083 -0.0026 2.2952 -0.2117 -1.0558 1.7944 -1.4539 1.5009 -2.2839 -0.1409 -2.4826 0.1794 2.5023 0.8606 2.1821 -1.7775 -2.8119 1.5095 2.7623 3.3803 2.008 3.2258 0.5266 -0.9198 -1.6379 -0.5977 -3.4362 0.6338 2.9506 -0.8731 -2.4714 -1.5275 -3.41 -1.9236 -3.4296 -0.0064 2.1032 -0.3404 -1.8908 -1.8682 -1.3364 -0.5067 -0.2258 1.2243 -0.5111 0.2173 -0.2527 1.7169 0.8584 -1.1724 -0.9411 1.0162 -0.5426 -1.0014 -0.2492 0.0942 -0.6143 -0.1061 0.1872 0.2587 2.4 1.4891 -1.5838 -0.2017 0.0387 2.1579 2.1998 0.5477 -2.0364 1.8638 -0.9551 0.2328 0.4803 0.6014 2.6838 3.2467 2.1908 2.4043 1.6099 0.676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034DD85100000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.9521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.555 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17833262395616853181 10928967 22 18187369774797402706 114674 6 18114742749884461634 11552529 35 18131631201168568405 12107183 9 18198921214215579137 12422481 6 18126034627565758123 12553582 1 18192148196691690782 12596599 1 18340204077095821946 12633257 1 18272376313075119997 13004483 165 18343020038940400497 13103583 49 18199200489847235176 13533116 47 18338244876878291249 13583140 156 17846206795744989273 14100547 121 18202570562196241359 14705955 166 16768147507731683448 14787075 74 17695346271452327669 14844126 61 17322648800914578378 150020 26 17202499813502434670 15537594 2 18116166488509165594 17492 89 18340491161484716663 17818456 19 18201733812272544497 17974551 9 15693512321775075834 1813 80 17604159193746585709 20511986 3 18057877134046330477 20764821 26 17749688379471809906 20775530 9 18407758148768168221 21033648 29 13973423330669361555 21197605 99 17687470478194688594 21315759 227 17604999310903712571 21421861 104 18340495546619575449 21673915 165 18339644537414907702 235170 7 14273752710887190906 23559900 14 18342451551846284997 3117164 225 18270132210101675537 3737641 26 18118695309745724714 392239 28 17771058590348025568 4283 87 18335697239126692914 463206 1 18260836990044470890 5104073 3 18272651234137582696 5486654 36 18338243669380564105 5895379 119 18272082829665879122 6287921 2 18273496784038221198 6823239 73 17916607353087527190 7097593 13 18341903982344863029 86090 222 17169289193887057323 9709674 26 18335425728384048379 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.37 10.83 4.63 1.76 1.16 0.71 -0.61 -6.03 -2.61 -1.48 0.19 0.61 -0.7 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1095.148 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.1 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 3 22 66 72 103 93 99 75 71 105 117 60 28 77 112 91 94 106 34 111 58 17 109 97 9 78 114 90 107 80 48 57 43 98 16 21 85 69 31 44 20 6 102 81 87 47 82 50 61 115 39 29 95 116 49 100 53 83 92 51 70 101 96 64 41 79 1 14 110 62 56 89 18 30 108 37 24 11 84 113 54 67 8 55 32 19 23 12 73 104 88 7 4 65 5 25 86 2 74 46 10 38 36 63 76 42 35 33 59 15 68 45 52 26 27 13 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.18 10 0.44 12 -0.14 13 0.23 14 0.1 15 -0.15 16 0.54 17 -0.15 18 0.09 19 0.19 2 -0.33 20 -0.01 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.36 27 0.36 3 1.45 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 5 -0.57 6 -0.65 7 -0.65 8 -0.73 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 15 17 19 21 rings 6 18 20 22 23 24 25 rings 6 2 10 11 12 13 14 rings 27 1 0 1 0 0 0 0 1 2