320081 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 9 9 9 9 9 9 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 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 13 13 13 14 14 14 9 27 10 28 10 11 13 12 14 15 17 16 18 19 29 20 30 21 31 22 32 23 33 24 34 23 35 24 36 25 26 37 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 10 11 13 3 1 10 8 9 12 14 3 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 2.9027 2.1057 3.0961 -0.7023 0.329 1.3933 0.4592 -0.3475 0.9065 -0.1912 1.1146 -1.5596 2.262 0.2083 2.0609 -2.429 0.3432 -1.8419 2.2489 -3.6677 0.5315 -3.0808 1.4842 -3.9937 1.6861 -5.3185 0.3074 0.4876 2.6442 -2.1939 -0.4059 -1.1787 2.9827 -4.3702 -0.0723 -3.3206 1.4699 1.0284 2.7234 -5.2525 -5.6843 -6.0513 -1.3962 -2.7362 -0.8959 -2.2058 -0.2865 -2.1271 -0.764 -2.7526 -0.6982 -1.381 0.7847 -0.6856 -1.4339 -1.4883 1.0956 -1.1406 1.7218 0.355 2.4383 -0.5106 3.0645 0.9848 3.4227 0.552 4.8583 1.2247 -1.7008 -3.2182 0.3975 -1.9564 1.4717 0.7854 2.7052 -0.8561 3.8222 1.8183 5.5076 5.1388 5.0512 2.2824 1.1864 0.7367 0.3583 -1.1669 -1.7488 2.3056 2.2057 1.7498 -2.1717 -0.2933 -0.8038 0.1191 -0.4414 -0.0129 -0.828 1.605 0.5007 -0.9703 -1.079 0.8342 0.8284 -1.0894 -0.7511 0.715 0.2026 -0.2468 0.5525 -0.3736 -2.3855 -0.1169 1.0773 -1.6454 -1.8226 1.5658 1.5847 -1.8434 -1.2437 1.3702 -0.3027 1.3812 0.8466 -0.0966 -1.4054 0.2765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004E25100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17040413348356826285 104564 63 17758405075569918493 10764073 3 14861657124599640333 10863032 1 18270391827535791551 10906281 52 18337405893635033612 10948715 1 18050275165895780681 11221954 11 18048600609850376993 11370993 70 17981877859036504193 12633257 1 17825079714387670936 12654903 92 18129948862536708631 12788726 201 18048610218145918414 13134695 92 18339927012992508733 13140716 1 18119243106563993233 13149001 5 18191048826460452894 13294875 104 17967527982352386835 13464514 151 18337114569802395652 13583140 156 18114177485697924505 14115302 16 16988561278145139703 14787075 74 18262242114728781004 14955137 171 18053414044465976435 15238133 3 17680424455828293141 1601671 61 17980765931238283729 16945 1 18270970153619773686 17980427 23 17913455125985601017 18981168 100 17902256698793483681 20600515 1 18055046802100905707 20691752 17 17895185632410008565 21524375 3 17976526531738497117 22149856 69 17703791445463637927 22907989 373 16890338914806603021 229495 10 16984599608811820286 23419403 2 17903112071521387442 23558518 356 17972878352415804287 23559900 14 17988917869264953071 238 59 18127426737223125461 2748010 2 17760668244325761620 3060560 45 18341608153887830959 3493558 16 17489298642884211272 350125 39 17906754826584981550 35225 105 16155127216368037369 4340502 62 17824249631039076963 474 4 18337665438308283825 484985 159 9069241208504411120 497634 4 16268852715349908630 5845 1 8896260546165434859 5895379 119 17559119770442678945 5939293 188 18411692158565459949 6443956 14 18339361851437501885 7364860 26 18343020016727313277 7832392 63 18270968916927785117 81228 2 17904507120318215036 84936 182 18129378370721585345 9981440 41 17837763796173300745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.69 5.64 4.18 1.68 6.86 2.75 -0.41 3.71 0.88 -3.79 -0.3 -0.28 -1.02 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 6 8 4 9 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.34 10 0.42 11 -0.14 12 -0.14 13 1.02 14 1.02 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 0.4 28 0.4 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.68 8 -0.68 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 6 11 15 17 19 21 23 rings 6 12 16 18 20 22 24 rings 26 2 0 2 0 0 0 0 1 1