20393 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 13 13 20 42 20 6 7 9 21 8 22 23 11 24 25 10 26 27 28 29 12 30 31 32 33 34 35 36 37 14 15 16 17 20 18 38 19 39 19 40 41 1 1 2 1 1 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 2 2 1 1 1 1 1 2 1 1 5 6 7 9 21 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 -0.006 1.0498 3.6472 1.431 -2.3872 -3.7573 -2.2175 -4.9441 -1.2674 -6.2989 -2.308 -7.4825 1.0742 2.3253 3.0347 2.7409 4.2063 3.9124 4.6451 2.6022 -2.2992 -3.7864 -3.8762 -2.9571 -1.2418 -4.8398 -4.9419 -1.2595 -1.4363 -6.3993 -6.3368 -3.2841 -2.1738 -1.5318 -8.422 -7.4992 -7.435 2.1751 4.7927 4.2537 5.5555 3.3475 -0.5112 -0.5333 2.5795 2.0759 -0.2804 -0.3332 0.919 -0.4173 -0.352 -0.452 2.29 -0.5094 -0.5885 -0.7517 0.3564 -2.0381 0.1716 -2.2227 -1.1179 1.7156 -1.1806 -1.2133 0.5391 0.8602 0.842 -1.3108 0.4478 0.5457 -1.2195 0.4372 -1.3227 2.4489 3.071 2.4309 -0.5344 0.3675 -1.4055 -2.903 1.0111 -3.2267 -1.2622 3.4919 0.2161 2.2616 0.2456 0.2814 -0.2002 0.5083 -1.1596 -0.4572 0.8509 0.2552 -0.5039 -0.6983 1.0418 0.2591 -0.1602 -0.0271 -0.8944 -0.7613 -1.1949 0.1372 -0.8249 1.1638 1.1621 -1.9656 -1.6561 -1.0845 -1.1288 1.4792 1.5013 0.889 0.9206 -0.0371 -1.2599 0.2529 -0.1375 -1.3531 -1.3251 0.307 -1.2587 -0.9962 -1.7694 0.446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004FA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17822017480051398721 10498660 4 16950558831393742285 12236239 1 17418100901150910667 12730499 353 18260274070002917739 13533116 47 18202565107492790601 13836976 161 17917715707826534278 14170010 4 18342455959262842016 14528608 73 18187079564494969471 17844677 252 18341336613439325513 20645477 70 18272938215193645270 21279426 13 18335129853374330205 221357 26 18409169883080632340 22289505 5 18334293145666478932 23559900 14 18186525436019278251 2871803 45 18113054934995400917 29717793 49 17989210334999696479 3004659 81 17775569727663995103 3060560 45 18412830187992898006 42630746 31 18343017826673547120 46194498 28 18412830174769899220 465052 167 17847065497573207095 5281201 14 18411421670230851332 6327066 14 17903921402939343524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 13.75 2.16 1.19 24.27 1.1 -0.32 -4.04 4.25 -2.58 0.2 -0.36 -0.19 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 784.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 682 428 67 714 123 374 486 287 28 444 177 110 236 401 268 260 506 267 45 631 39 186 327 6 452 731 668 308 245 484 5 366 134 74 720 175 560 8 15 470 347 208 367 100 158 125 140 73 168 543 316 703 71 229 466 197 710 754 647 666 241 3 68 150 143 38 494 756 180 259 36 278 64 12 148 554 675 7 35 293 510 282 509 61 153 190 2 106 66 325 146 98 693 145 207 43 32 256 19 418 192 75 157 18 4 156 313 30 55 239 627 128 69 252 426 13 381 182 167 425 163 85 40 14 201 122 185 341 42 228 183 275 137 222 142 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.43 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 8 10 hydrophobe 6 14 15 16 17 18 19 rings 20 1 0 1 0 0 0 0 1 1