60434846 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 8 8 8 8 7 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 21 21 23 23 23 24 24 25 25 25 12 18 23 19 24 22 25 6 7 12 8 10 26 9 27 28 13 29 30 11 31 32 33 34 35 14 36 37 15 38 39 40 41 42 43 17 44 17 20 21 45 19 20 22 46 22 47 24 48 49 50 51 52 53 54 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 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 5 8 10 26 3 1 15 12 44 17 45 16 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 2.7806 -3.1246 -5.2233 -4.5538 3.6316 5.0531 3.3035 5.3388 3.2655 5.5173 2.9481 2.6023 4.8909 1.5683 1.2183 -1.2222 0.1703 -2.8761 -3.8933 -1.5396 -2.2382 -3.575 -4.4799 -5.4272 -4.1354 5.629 4.0541 2.3694 6.4178 4.8583 2.5494 4.2451 5.0548 5.2798 6.6023 2.9871 3.7051 5.3475 5.1929 3.8034 1.527 1.3096 0.8021 1.0611 0.354 -0.7771 -1.9325 -4.5941 -4.6699 -5.2836 -6.466 -5.0421 -3.5786 -3.5856 2.1716 -2.2696 -0.2977 2.3215 0.1161 0.4552 -1.2502 1.5707 -2.1984 0.8593 -3.6401 1.0004 1.2115 -3.7491 0.4422 0.8244 1.2436 -0.9266 0.0281 -0.5274 1.7751 1.3783 -2.5904 -1.6251 3.6768 -0.4326 -1.6001 -1.2646 1.7686 2.5104 -1.8613 -2.1902 1.7898 0.0807 1.0098 -4.2747 -4.016 0.2729 1.9975 1.1101 -3.2727 -4.8036 -3.3013 -0.5846 2.2886 -1.2949 2.8108 -2.5631 -3.6139 -1.6212 -1.9007 4.2877 4.0271 3.8299 0.7309 -0.2523 -0.1198 0.1751 0.0581 0.0257 -0.3274 -0.9881 0.8665 1.4211 0.4627 0.3933 -2.3991 -0.1674 0.3555 0.0236 0.0602 -0.1395 -0.0641 -0.1108 0.1261 0.0838 0.0732 -0.6121 0.3247 -0.2639 -1.0479 -0.8948 -1.0054 -0.6937 1.6237 1.3612 1.7645 2.1542 1.4342 1.3554 -0.2348 -2.7288 -3.0988 -2.4651 -1.1508 -0.3103 0.4731 0.651 -0.1812 -0.2081 0.2354 1.164 -0.2648 -1.6997 -0.4054 0.3877 -0.5513 1.2597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A299E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.645 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18337957903694445842 10595046 47 18335702766860223156 10616163 171 18411698811485775035 10912923 1 17967812760597233104 1100329 8 17979070475554710603 11578080 2 17532638049761264391 12107183 9 17906168451969579545 12236239 1 17749385996646828181 12596602 18 17131837615562523107 12616971 3 17530684290724127204 13073987 5 18411416172693857009 13533116 47 18412820262254716495 13583140 156 17917698124235633945 13617811 41 18335696208798473501 13631057 29 18341893060337507155 14617045 38 18339930406312376439 14790565 3 18337676442273199372 15196674 1 18339640044758056683 15250474 111 18410003317326896043 15537594 2 18272652397841974831 17492 89 18411697652087594571 17844677 252 18342180011266288160 17857418 61 18409720777219089763 17909252 39 17488481693593211214 1813 80 17095810918951053541 18681886 176 18335419119516511512 20567600 347 18260824917403325706 21033648 29 14979673247789102971 21054139 6 18336828684447971638 21421861 104 17898282810894931336 21673915 165 18410852174515584418 22393880 68 18342746178529346854 23559900 14 17771350764162195070 239999 70 17917715747082398884 338550 245 18408884045171769726 34797466 226 17845664767014934812 4073 2 18408605867932974360 4214541 1 18412824681491383505 463206 1 17978505670207663439 5104073 3 18340767035734084995 5309563 4 18050009093337120563 59755656 215 18410571833848044479 633830 44 17313394361503803121 6823239 73 17987525797329543198 9709674 26 18410014308248524323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 14.05 4.07 1.07 0.04 2.36 0.44 -2.45 1.47 -1.36 -0.35 1.92 -0.37 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.768 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 50 11 67 75 45 24 42 7 76 15 23 58 44 41 66 30 32 61 14 20 38 52 62 47 71 68 8 35 2 43 73 79 18 10 26 56 37 39 5 21 19 69 33 77 74 29 57 63 72 49 65 13 12 1 51 40 9 17 28 46 22 4 16 60 64 54 27 36 53 31 70 78 48 6 34 59 25 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 12 0.62 15 -0.14 16 0.03 17 -0.18 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 0.3 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 18 19 20 21 22 rings 6 2 3 18 19 23 24 rings 25 1 0 1 1 1 0 0 1 1