7146275 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 11 12 10 32 10 11 9 11 22 7 8 9 16 8 17 18 19 20 10 21 13 14 15 23 24 25 26 27 28 29 30 31 1 1 1 1 2 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 9 5 10 6 21 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 1.8823 -1.2709 -3.1333 0.9368 -0.3588 -2.6545 -2.7015 -3.8111 -1.6607 -2.096 0.8275 3.1819 3.2946 4.203 3.3607 -2.8242 -2.036 -2.9084 -4.7631 -3.8902 -1.5578 -0.3059 2.8894 4.3452 2.7854 4.0917 4.0467 5.2309 2.8347 4.419 3.0152 -1.6004 0.3174 -2.2301 -1.8712 -0.3101 0.2174 0.9429 2.3567 1.4071 0.0065 -1.4453 0.041 0.176 1.1305 0.5354 -1.274 0.7567 2.6637 3.1294 1.542 1.079 0.205 0.4798 2.118 1.2622 0.7923 -0.1168 1.56 0.4497 -1.5343 -1.4868 -1.9685 -3.152 0.6585 0.7594 -0.4721 -1.3383 0.5125 0.5413 0.064 -0.281 -0.0773 0.0245 -0.1681 0.0837 -1.1041 1.1608 -0.3638 1.5951 -0.7334 0.7943 0.2178 -1.3101 -1.1526 1.4926 -0.8544 -1.3899 -2.0101 2.0347 1.5176 0.7936 -1.2856 -0.5572 0.4109 0.8209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006D0B2300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.5907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18343862229765060112 11132069 177 18408881819729824788 12138202 97 18273214171153055431 12162725 195 18261393398857398676 12173636 292 18410851032365208445 124424 183 17989204802928838320 12500047 106 18411698768720322146 12932764 1 17703793664748264206 13296908 3 17632584867996153782 13296909 8 18410006658884961173 13380535 76 18270399391173666511 14178342 30 18260821614298966970 14289901 80 18337675312358540922 14897335 6 18338231566336706243 15219456 202 18131635569002693278 15775835 57 18260830345877581329 1741750 31 18270121206294976449 18186145 218 18197788699647416061 18522853 266 18410862040297809742 19026448 5 18113898290784455900 20279233 1 17632577149924092166 20510252 161 18341334474139333243 20524608 308 18343021082084904975 20645477 56 18410856546876661897 20645477 70 16702024128446400916 20711983 171 18408609171126893196 20715346 28 17632299007894828652 21501502 16 18262522605773255140 21524375 3 18266741281923612353 22169311 21 18202844336022127394 22943178 12 18060421317879597838 23380061 50 18273210885302691840 23402539 116 18341037563329923949 23419403 2 13971111182196788887 23557571 272 18200609080100882148 23559900 14 18272367526057264026 23598291 2 17967537882710946614 305870 269 18046346323540491937 3248919 1 18260546766419578070 5706482 22 18333730183234188171 573450 72 18262502758876820402 58051976 100 18333736796961850814 6333449 129 18344145891154183969 69090 78 18271804580177173039 6992083 37 17749392572141226637 7615 1 17968379056182179828 81228 2 18337676442151308723 93112 12 18410862040318876188 9709674 26 18413111675406253934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 280.23 7.79 2.04 0.99 3.04 0.45 0.06 -2.05 -0.27 -2.11 -0.01 0.71 -0.08 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 556.691 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 7 17 21 14 9 15 10 19 5 8 18 2 3 12 4 6 11 20 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.43 10 0.66 11 0.78 12 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.65 20 0.1 22 0.37 3 -0.57 32 0.5 4 -0.57 5 -0.73 6 -0.19 7 -0.2 8 -0.2 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 10 anion 4 12 13 14 15 hydrophobe 15 1 1 0 0 0 0 0 1 2