53301898 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 32 32 33 34 35 35 35 9 10 16 17 18 11 17 43 12 14 16 13 16 18 9 10 11 36 37 38 39 40 41 42 15 22 19 44 45 21 46 47 18 25 20 23 24 26 27 30 31 28 48 26 49 27 50 29 51 52 53 29 54 55 33 56 34 57 33 34 35 58 59 60 61 62 1 1 2 2 2 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 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 -6.7622 1.5915 -5.3239 2.4079 -4.6932 3.0679 1.9528 -6.1158 -5.4736 -7.4282 -6 3.7377 0.9933 3.3311 3.5121 2.1639 -4.4362 2.5821 -0.4256 -3.0621 2.612 4.6356 -1.283 -0.8864 4.1628 -2.6012 -2.2047 5.2841 5.0478 3.3358 1.2203 1.2759 2.6676 0.5522 0.5619 -5.863 -4.9379 -4.857 -7.9018 -8.1779 -6.0846 -6.7657 -3.929 1.1399 1.1867 4.4134 2.9924 4.9099 -0.9382 -0.2398 3.9925 -3.2518 -2.5311 5.9823 5.5527 4.4179 0.6372 3.242 -0.5324 0.4579 -0.4359 1.105 -2.952 1.0767 1.8952 3.4375 0.6921 0.1911 2.26 -1.1638 -2.35 -1.9059 0.1524 0.2951 3.2746 -0.9735 1.4005 1.1668 1.5394 2.4586 2.8213 1.9793 -2.1972 -0.6897 2.74 2.4818 1.5241 2.319 2.0609 -0.5686 0.5384 -3.3346 -2.1978 -4.4731 -4.4724 -3.3357 -5.6904 -1.0968 -2.1379 -2.9929 -2.3025 -1.3956 0.0381 0.8577 0.3632 4.2143 3.4994 -1.1235 -0.7785 -1.5527 2.9999 2.5526 2.382 2.2578 1.8377 -1.3357 0.6356 -3.3653 -1.3258 -5.3539 -3.3238 -5.6577 -5.7665 -6.6013 1.4025 -2.4641 -1.0064 1.4562 0.8729 -0.9172 -0.5033 0.4325 1.143 0.6591 1.1729 0.3372 -0.9319 -1.7626 1.1588 -1.372 -0.2111 0.7338 -0.7433 -0.3938 -1.2731 0.7863 -1.8406 0.5288 2.3965 -1.6658 0.7035 2.0182 2.8234 -0.9148 -1.1795 -0.3691 -0.463 -0.7276 0.1136 -0.6329 2.073 0.5073 -0.2442 1.271 2.2583 0.8336 1.4533 -0.3869 -1.9884 -1.8572 -2.788 0.1972 -2.8378 1.3983 3.0418 -2.5343 1.715 2.3408 3.7797 -1.0056 -1.4604 -0.1907 -0.6588 1.2026 -0.3319 -0.1604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D528A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17756711098569054344 11070050 100 17774426270405412336 11443803 9 17896902030908369956 12422481 6 18341045302670833691 12977781 61 18046047286332069981 13561361 72 18409168848315631019 1361 2 18266751353748911987 14400156 147 17693961604288190126 14537116 161 8285660658511321427 15399243 27 17967825959074205627 15444296 8 16226589802489508303 15510800 12 18408318878940929061 17909252 39 17979358555980281778 19301679 30 18262530294803828425 19315092 285 17629180642278122129 19611394 137 17474655158427568362 20764821 26 18122065574782963511 20775530 9 17689446987683465598 21133410 58 17974279126620926191 21315759 227 18261951834763437925 23572383 38 18335976464036100925 25222932 49 17894901941214602592 3044373 233 18268160764251759291 373842 8 18337399361085150851 392239 28 17560220518403610560 44426695 316 17627256758981360979 463206 1 17907304251892129103 484989 97 18268438928336562558 50080093 196 18126275583489708679 50742298 180 17898009272987103467 57676310 18 17910119350470750935 59444896 2 17461724189173428308 6176135 31 18339929320134095995 86090 222 18412834581105956547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 14.43 6.61 2.15 27.64 8.32 0.44 6.06 9.14 -1.25 -1.08 -2.2 -0.87 4.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1491.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 79 176 161 96 88 120 70 95 15 110 115 14 169 138 172 174 106 165 40 141 139 154 133 125 135 121 60 127 30 155 44 94 87 177 89 132 28 104 8 102 137 124 82 163 123 131 50 55 175 75 164 43 157 130 150 92 33 126 80 147 116 167 73 105 52 145 146 61 140 148 5 41 46 159 32 173 160 156 25 129 42 66 85 6 168 143 71 26 62 119 39 149 29 122 98 109 64 144 67 158 31 47 16 101 58 65 118 142 51 99 24 69 86 136 53 111 93 170 114 35 91 22 151 27 63 134 7 84 56 166 112 48 81 21 162 72 74 90 107 19 37 97 34 23 100 152 103 77 9 36 17 153 108 171 83 76 78 3 45 12 68 57 113 10 18 128 38 59 11 54 49 117 13 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.52 10 0.26 11 0.3 12 0.12 13 0.44 14 0.44 15 0.09 16 0.69 17 0.54 18 0.54 19 -0.14 2 -0.57 20 0.09 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 4 -0.57 43 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.42 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 4 1 8 9 10 rings 6 12 15 22 25 28 29 rings 6 19 20 23 24 26 27 rings 6 21 30 31 32 33 34 rings 6 6 7 12 15 16 18 rings 35 0 0 0 0 0 0 0 1 2