49778595 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 17 16 8 8 8 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 14 15 15 16 17 17 17 18 18 19 19 20 21 21 14 12 16 11 17 13 21 36 8 13 24 10 12 9 22 23 14 15 13 16 12 25 26 18 19 27 30 21 28 29 20 31 20 32 33 34 35 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2.6139 -2.7713 -4.6519 1.311 -6.2849 1.1077 -1.3789 2.3893 3.5102 -0.649 -3.5598 -2.5151 0.6874 3.6857 4.3927 -1.2395 -5.6744 4.744 5.4511 5.6268 -6.7949 2.2795 2.5847 0.5248 -3.9141 -3.1392 4.2706 -6.059 -5.2586 -0.865 4.8946 6.1382 6.4508 -7.6063 -7.1847 -7.0245 2.8827 -2.2751 0.3356 -2.304 1.5842 0.0039 -0.2425 0.271 0.3901 -1.3815 0.3579 -0.5928 -1.2776 1.5365 -0.6821 -2.5771 1.2384 1.6109 -0.6076 0.5388 1.1903 1.1849 -0.533 0.7957 0.1059 1.3703 -1.5837 0.9612 2.2519 -3.5843 2.4971 -1.4425 0.5965 1.8678 0.1722 1.5425 0.0027 1.0111 0.3105 -0.948 -1.5864 -0.9671 0.2286 -1.6194 -0.6378 -0.0504 1.2279 0.7892 -0.6909 0.137 -0.5069 0.3013 0.7024 1.0426 0.3987 1.1735 -0.3184 -2.2132 -2.3398 -0.7109 2.235 1.2619 -1.1014 1.69 0.7457 0.1837 1.6539 0.5009 1.8787 -0.0371 -0.4159 -2.2163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F78FA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.3918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 15936694779572740944 10928967 22 12108059062898272968 11089746 13 18410572885808745423 11135609 149 17556019087005312046 11186622 174 18339640036379319970 11211813 89 18409454649131361686 11961588 58 17489580173705980119 12107183 9 18335415747507969434 12403259 118 18267866258191063874 12596602 18 14707506801424177917 12633257 1 18335702780024699896 12670546 177 10879727463585740482 12778500 126 17168419363956713504 13103583 49 14923952253905068089 13402501 40 18408601440218084389 13533116 47 18269277863617793318 13673619 4 11241968178841733110 14223995 32 18044085761994322349 14251732 14 11959729374028194659 14251758 9 17458339745293396295 14251764 30 8214146261170509113 14251764 38 18197217164239135781 14617045 38 8430312441766812241 14840074 17 11386370348511995601 15003188 100 18342459248917939325 15142383 8 17748821909028207324 15238133 3 18262524809872128188 15537594 2 11314310580761744769 20157964 124 17988927747157198198 20567600 254 18260824865831478061 20715895 44 18343305855227338097 21315763 76 18272934916595711961 21344244 181 13045942357839430496 21403212 168 18335973182459774714 21475661 188 18411703226769846360 21774942 28 17773036354543383105 21859007 373 17605266281923089975 22765269 38 18343861121779477241 22950370 63 10737279147558205999 23016692 55 9151172056525320371 235170 7 12535082875104424544 23559900 14 18128562451605078182 2767999 5 18410012118115545781 2838139 119 18272088262930896369 312425 54 14418143945412422369 351380 180 18343868826729208232 439807 62 9871484109371060297 445580 126 18261393292195658713 465052 167 12468359050685331792 5104073 3 17822857618577893040 5207 217 14117511056381382966 53917941 68 18410849980663100063 54039377 194 12035992570653536864 57724786 102 17822578329745239820 59755656 215 18336271119998671166 7918774 8 10663815321773414917 8217 86 11455884776444186157 8509985 295 18410013243328483656 9981440 41 18334303080517354411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.32 15.56 2.64 1.28 13.75 0.21 -0.17 -9.57 1.54 0.73 0.07 0.02 -0.12 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 81 42 69 107 22 98 101 9 76 97 87 63 90 39 75 40 106 30 105 96 99 62 93 94 104 10 15 100 32 103 60 73 95 86 82 79 49 89 66 44 102 77 13 2 18 11 92 55 50 27 51 38 52 59 78 58 91 8 83 70 65 41 84 88 108 24 61 21 68 12 67 23 85 57 74 36 80 45 71 16 56 46 43 53 72 17 35 5 28 3 37 64 7 19 54 4 47 14 109 48 33 25 34 31 6 26 20 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.14 11 0.46 12 0.2 13 0.72 14 0.18 15 -0.15 16 -0.11 17 0.28 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.28 24 0.37 27 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 36 0.4 4 -0.57 5 -0.68 6 -0.73 7 -0.57 8 0.44 9 -0.14 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 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 7 10 12 16 rings 6 9 14 15 18 19 20 rings 21 0 0 0 0 0 0 0 1 2