439239 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 20 26 23 24 23 25 26 33 30 34 21 53 22 54 27 55 28 56 29 57 31 58 32 59 34 60 35 61 35 36 62 37 63 36 37 21 24 38 22 39 23 40 41 35 42 27 30 43 28 44 31 45 29 46 32 47 36 48 34 49 33 50 37 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 1 24 21 38 2 1 21 6 20 22 39 1 1 22 7 23 21 40 2 1 23 2 3 22 41 3 1 24 2 20 35 42 1 1 25 3 30 27 43 2 1 26 1 4 28 44 3 1 27 8 25 31 45 1 1 28 9 26 29 46 1 1 29 10 32 28 47 2 1 30 5 25 36 48 1 1 31 11 34 27 49 2 1 32 12 33 29 50 2 1 33 4 32 37 51 1 1 34 5 31 13 52 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 1.9504 -0.7228 -2.498 3.8334 -5.0894 1.3038 -0.995 -3.3071 3.3218 5.5953 -5.5232 6.4324 -6.9592 0.769 0.3759 -3.6627 5.3715 -3.9115 5.0715 0.8354 0.2621 -0.3341 -1.3342 -0.2306 -3.6671 3.1448 -4.2922 4.06 4.6246 -4.6642 -4.8149 5.2842 4.2991 -5.7458 0.3242 -4.0505 4.943 1.1364 -0.5045 0.4807 -1.5928 -1.0701 -3.421 2.9113 -5.1077 4.8843 3.8216 -5.5479 -3.9621 5.644 3.4399 -6.0126 0.9289 -1.2917 -3.7111 3.9123 5.9254 -5.8288 6.1297 -7.6491 1.1417 -3.2531 5.7991 0.4996 1.0331 -0.2805 -0.1977 -1.3318 -1.8406 -2.58 2.3607 2.7065 1.3662 2.1109 -0.0563 0.1177 3.3293 3.4042 -2.2171 -3.2275 -3.3552 -2.2531 0.4813 -0.9377 -1.3218 -0.2609 1.4429 0.088 0.9107 1.3338 1.6584 0.7024 -1.068 1.0023 -0.5006 -1.141 -0.2155 2.8172 -2.3403 -2.2399 0.763 -1.0035 -1.4266 -0.5222 1.5198 0.3329 1.6193 1.7112 2.1292 0.374 -0.8651 0.803 -1.2133 -1.5681 -0.4979 -2.7378 -2.8124 3.1221 3.1395 0.7238 1.8568 0.4126 -0.4745 4.2299 -3.0411 -3.9582 -0.0364 -0.9351 -0.0841 1.2165 0.5623 1.2817 -0.353 -0.1218 -0.9679 -2.2084 1.7571 0.0069 0.4984 1.3133 -0.9307 -2.5577 0.2128 -0.5984 2.2515 0.8612 0.9224 -0.4355 -0.91 0.3399 -0.8235 0.6282 -0.1884 -0.3488 -1.4042 -0.7739 1.2128 -0.7233 0.2527 1.1719 0.1398 -1.2648 1.0364 1.8786 1.704 -1.1628 -1.9432 1.0407 -1.8648 1.432 -0.8172 0.1999 -2.0753 -1.3913 1.8734 -1.4727 -0.2776 2.1966 1.2657 -1.2494 0.3283 -1.6079 -2.8595 2.6445 0.8026 0.8427 1.2023 -2.8975 0.7084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B3C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.52 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17825654566154476938 11756154 67 17691408504303379574 11796584 16 17346320422935498846 12107183 9 18342745083381647977 12166972 35 17603874351836969294 12422481 6 17703222923618978638 12616971 3 18335979796392834267 12788726 201 18270972237111870848 13782708 43 15864346888147021202 14347332 77 18058437872165980535 14790565 3 18409735049358426009 14856354 85 18341901813839598383 14955137 171 18410300207215227041 15021287 119 18187358801281957626 15183329 4 18343021103158639671 15250474 111 18339350955000080830 15537594 2 18408888446721599959 15799311 1 18337685173261191126 1601671 61 18272653432828326937 16110190 28 18340210679151645811 16120349 21 18056200168281921106 17844677 252 17917148419866037665 19319366 153 17967526883543029026 19591789 44 18409158913691791193 21703447 108 17483383506512605147 22950370 63 18409729564590275940 23522609 53 18264797435022727180 23559900 14 17916861447305048297 3004659 81 18334293137794170110 34797466 226 15574720222068574335 3610482 184 18339376269647262287 3680242 22 18337959991338916098 44880168 125 17775284906997406494 463206 1 18338791321225603086 5104073 3 18201711890289714307 86090 222 15840734987757043718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.93 15.45 3.58 1.6 0.52 0.18 0.17 -4.27 -1.05 -0.54 0.11 -0.27 -0.29 -3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1375.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 76 81 88 28 27 23 54 72 105 47 98 70 34 114 32 77 124 46 117 107 14 39 116 59 104 108 113 4 102 125 130 52 44 78 106 112 33 30 35 18 100 91 110 20 109 58 123 24 118 57 15 115 80 6 7 103 26 99 62 121 9 129 29 67 45 92 38 111 93 8 16 51 65 86 101 42 97 64 94 120 25 95 53 63 66 41 90 36 12 50 122 13 69 89 60 82 75 61 21 84 31 55 83 79 48 126 85 19 5 127 96 87 43 73 68 37 49 128 2 74 22 119 71 56 3 17 11 40 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.65 15 -0.57 16 -0.65 17 -0.65 18 -0.57 19 -0.57 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.34 25 0.28 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.34 31 0.28 32 0.28 33 0.34 34 0.56 35 0.66 36 0.66 37 0.66 4 -0.56 5 -0.56 53 0.4 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.5 62 0.5 63 0.5 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 33 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 14 15 35 anion 3 16 18 36 anion 3 17 19 37 anion 6 2 20 21 22 23 24 rings 6 4 26 28 29 32 33 rings 6 5 25 27 30 31 34 rings 37 15 13 2 0 0 0 0 1 1