58970443 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 9 9 9 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 13 14 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 25 26 27 27 29 29 30 28 28 28 9 12 35 12 26 13 26 19 30 9 10 31 32 33 34 14 20 12 13 17 16 21 23 16 18 19 36 18 37 38 22 24 39 25 40 27 28 41 42 43 25 44 45 46 29 47 30 48 49 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 -5.4774 -4.011 -3.5435 2.102 1.521 -0.7891 -4.8443 4.3298 3.4942 5.8106 -0.2391 1.1 -1.1751 6.4632 -2.9462 -2.5253 -0.6543 -2.0099 -4.3581 6.5273 7.8326 -5.1216 5.7171 7.8968 8.5494 0.5378 -6.4709 -4.5485 -7.0077 -6.1599 4.1602 3.9659 3.7917 3.7025 1.8656 -3.2663 0.0417 -2.319 6.031 8.357 6.3479 4.8585 5.3788 8.4549 9.6157 0.8423 -7.1212 -8.0566 -6.5294 -2.5732 -1.1044 -2.4513 0.2682 1.7224 2.2236 1.1795 -0.4699 0.4164 -0.3851 0.7361 0.9306 1.4249 -1.3839 0.4293 1.2554 -0.0963 -0.2474 0.2789 0.7126 -1.285 -0.7102 -2.5684 0.8116 -0.1872 2.329 -0.7796 -1.6872 0.1295 1.0811 -0.1674 -1.5027 1.4651 0.1431 0.0731 1.7819 -0.6527 -0.8961 1.4977 -2.0546 -3.1881 -2.2579 -3.2031 1.6663 -0.1102 2.9739 -1.5326 0.0945 1.8131 -1.3168 -1.9647 -0.3303 0.3082 -1.4482 -1.9163 1.599 0.9573 0.0347 0.6783 -0.1172 -0.444 -0.9058 -0.0442 0.4374 -0.609 0.9367 1.2113 0.7156 1.1547 -0.2902 0.1169 -0.5641 0.9086 0.1861 -2.1324 0.4459 -0.8523 1.3507 1.8943 2.0007 0.9196 0.1595 -1.0075 1.2749 -1.2102 1.5566 2.027 1.719 -0.8505 -1.2115 -1.1685 0.2613 1.2795 -0.0053 -2.9477 0.0101 1.6221 2.6049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0383D14B00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3487 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16128656357880615032 10076449 9 15719117963717289617 10299344 5 18272934921264913642 10670039 82 11025788812907243895 11135926 11 17240480290894499379 11315181 36 18131630106394909321 11331351 85 18336551533797232645 11524674 6 16774075180637629783 12082328 90 12757146883353200603 12373685 5 16845287203764052621 12516196 113 18334575733609587192 12596602 18 17703789228416397442 12760667 363 17967534570858897741 13673619 4 18113618980582740428 13685833 64 17821451257443966312 13782708 43 18264479608481578930 14394314 77 18343867688800096105 14556957 393 16226338014785651206 14840074 17 18334290950843738618 15021287 119 18186529808496841977 15183329 4 8502659203647554908 15352257 5 18343581824815773014 15461852 350 15913037725744050949 15716309 27 18273213101785365314 17780758 139 18131069338279651417 19315958 150 17845945022220653879 20567600 254 12967129397775542224 21033648 29 15697737943051659361 21150785 3 13262399964112267312 21267235 1 17531253854515565400 21792961 116 15574708084506976152 23516275 137 17844551945194493690 23522609 53 18193587573414509764 23559900 14 17241333615155272836 24771750 20 16227765314085657142 2747138 104 17894920624480641096 3004659 81 16298390175774402940 312425 54 18201720643628345890 335352 9 17457781189898627101 335507 130 18260833696585003748 3383291 50 17530972392528999338 34797466 226 18259993661364694660 3663271 9 17917991681250461738 397830 11 16917073269505362036 4073 2 18342459287720708562 4760202 70 18055624273407632100 5028188 123 18201445800782611068 5219985 9 17894351077373303660 5969126 39 17822002095531798908 6691757 9 17846503639169271651 68570916 9 17916579981382528168 9663363 56 17675922105572188760 9953998 17 18131068242466911649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.64 24.06 2.16 1.64 30.09 0.31 0.26 9.53 -7.44 -0.36 1.46 -1.78 -0.47 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1273.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 4 71 42 50 88 13 83 9 55 29 43 39 87 51 59 54 67 79 74 76 70 57 56 35 44 86 61 85 65 60 63 30 14 22 82 23 2 64 27 24 77 72 33 25 45 15 16 20 17 32 69 5 53 78 26 28 19 75 38 49 58 48 18 36 1 21 12 80 10 41 84 62 52 37 46 8 11 7 47 31 40 81 73 66 68 3 34 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.34 10 -0.14 12 0.41 13 0.31 14 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 0.14 24 -0.15 25 -0.15 26 0.47 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 0.16 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.14 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 donor 1 7 acceptor 3 4 5 12 cation 3 5 6 26 cation 6 10 14 20 21 24 25 rings 6 11 13 15 16 17 18 rings 6 5 6 11 12 13 26 rings 6 7 19 22 27 29 30 rings 30 0 0 0 0 0 0 0 1 3