61253 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 8 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 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 12 14 14 18 40 19 41 20 42 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 35 36 37 15 16 17 19 38 18 39 20 20 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 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -0.3068 -1.3826 -3.8413 -6.0681 -6.129 4.5387 5.9564 3.4444 7.0494 2.0532 8.4383 0.9567 9.5269 -1.3988 -2.651 -3.7754 -2.6517 -3.8285 -4.9522 -4.9786 4.4235 4.4076 6.1056 6.0536 3.5579 3.5608 6.8808 6.9902 1.9245 1.9372 8.6218 8.492 1.0438 1.0421 9.5213 9.3904 10.5111 -3.7521 -1.766 -2.9586 -5.8624 -5.9588 -0.5308 -2.5117 2.8574 -1.0954 1.6086 0.2958 -0.2754 -0.7543 0.7588 -0.1357 0.1194 -1.1634 1.1336 -1.3231 -0.5467 -1.1949 0.799 1.5284 -0.4655 0.8961 1.0927 0.762 -0.7037 -1.1014 -1.2092 -1.5556 1.2125 1.5641 0.306 0.6912 -0.3142 -0.6987 -1.5724 -1.9812 1.9515 1.5605 0.6558 -2.2549 1.2991 3.1219 -2.0335 2.5313 0.1473 0.6148 0.5853 -0.9498 -0.3533 -0.024 0.0713 0.1809 -0.2064 0.0526 -0.1695 0.2955 -0.4822 0.3347 0.1511 -0.3171 0.4564 0.286 -0.4876 -0.1861 0.7211 -1.0086 1.0702 -0.6445 1.1723 -0.5585 -1.1906 0.5355 -0.9435 0.7644 0.8204 -0.8973 1.3091 -0.4297 0.2452 -1.4809 -0.4487 -0.5546 0.8383 0.8964 -1.1039 -0.0954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EF4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 17346326939102754318 10087517 78 18335983090833541788 10411042 1 17978229688969020835 10595046 47 18340483374466461299 106641 1 17312829277594798121 10670039 82 18410289199008728256 10730089 173 18342457036503230057 11315181 36 18040999574208448794 11719270 70 17917992742820209574 12091667 2 18411983580828846450 125118 31 18335703906229719708 13288520 33 10159696893594917619 13668630 136 15626226836198777694 14251764 18 18260263054202717186 14251764 46 18040433308450792494 14556957 393 15554178059718426296 14729087 3 18408321095254933676 15183329 4 18412544297942216376 15348495 7 12757445980944736420 15461852 350 18130790105223278102 155225 1 18261109643738844461 155225 5 18197500619481490400 15716309 27 9799692602259192130 1577012 14 18334288738945695586 17093844 174 13767924632849121343 17780758 139 11241968174873735583 18336668 15 18040439892657289613 18643901 69 16486964146926739479 19489759 90 18344146998918214306 195137 175 18187373155975524572 20281389 69 17894909612363601460 21150785 3 17274823575975614398 21315763 28 18412543237074750838 22224240 67 14923943475297805728 23035841 295 9871750200291361550 23198884 109 18411138030654089290 23402539 116 18413382138423953687 23559900 14 18201711881641900145 33532 11 10951782863639380084 351380 3 11600003241142187108 4073 2 18113905979182858322 5758199 1 17676487255508727874 59567204 34 18411419492482686569 59682541 35 10809349953885993700 6328613 192 18187933928180190052 636775 72 18411136953187724888 9953998 17 11169910598020847606 999808 66 12319446740838725949 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 24.43 1.92 0.73 56.94 0.49 -0.03 9.91 -5.15 -3.04 0.3 -0.29 -0.02 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 769.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 68 2 29 434 655 11 395 18 314 411 25 165 107 462 437 340 345 330 36 14 6 413 218 76 355 69 367 317 92 67 57 595 15 248 238 493 456 360 234 3 27 190 283 100 551 225 72 588 240 41 113 12 193 332 419 13 130 546 568 16 448 30 4 356 560 387 198 51 626 9 589 143 127 610 327 415 54 17 284 230 83 498 571 603 513 226 181 487 214 185 155 659 544 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 12 0.28 14 0.63 15 0.09 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 0.08 3 -0.53 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 42 0.45 5 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 13 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 6 15 16 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 14