34751 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 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 28 28 29 29 30 30 31 31 32 13 22 19 21 19 23 14 47 22 25 15 48 16 49 17 50 18 51 20 52 24 54 27 14 23 33 15 34 17 35 18 19 36 22 37 20 38 39 21 40 24 41 42 43 44 45 46 26 27 53 28 29 30 55 31 56 32 57 32 58 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 2 1 1 1 1 13 1 14 23 33 1 1 14 4 15 13 34 2 1 15 6 14 17 35 1 1 16 7 19 18 36 2 1 17 8 22 15 37 2 1 18 9 20 16 38 2 1 19 2 3 16 39 1 1 20 10 18 21 40 1 1 21 2 20 24 41 1 1 22 1 5 17 42 1 1 25 5 26 27 53 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -1.7391 2.5718 0.8592 -1.1863 -3.5763 -3.3248 2.6442 -5.0623 4.7799 6.0517 3.5129 -4.902 -1.2571 -1.598 -3.101 2.8493 -3.6352 4.3443 2.2737 4.6422 3.9761 -3.1594 0.2487 4.1612 -3.1636 -1.7773 -4.1338 -1.3999 -0.911 -0.1203 0.3686 0.7638 -1.7093 -1.0666 -3.6507 2.3113 -3.3317 4.9222 2.6735 4.2925 4.3933 -3.6266 0.6672 0.431 5.2179 3.7101 -1.6559 -2.9642 3.1146 -5.3704 5.7281 6.3698 -3.144 2.5754 -2.0738 -1.2087 0.1876 1.0583 1.7612 0.4546 0.0019 1.3767 3.994 -0.7138 4.0541 2.472 1.6942 0.5759 -0.471 -1.2623 -3.8268 1.5837 2.8744 2.9676 1.1891 1.6758 0.8698 1.2165 -0.3475 -0.2066 0.4486 1.4115 -1.4601 -1.9008 -2.2745 -2.9778 -1.9774 -2.9072 -2.3225 -3.2523 -2.9599 1.5857 2.9303 3.2071 0.4636 1.6112 1.7421 2.0711 -1.2553 0.6443 0.4295 2.2301 0.4637 -1.6673 -2.337 3.9566 4.8557 3.131 0.856 0.3642 0.3269 -1.7299 -1.0796 -1.4925 -3.1389 -2.0958 -3.7462 -3.2261 -0.4747 -0.8852 -0.0971 -1.2368 0.3639 0.707 1.8062 0.4024 2.5297 0.1543 -3.1373 0.1364 -1.2055 -0.457 -0.1929 1.2151 0.4257 1.2015 -0.2008 0.3259 -1.0449 -0.3517 -1.3775 -1.8942 -0.2951 0.1759 -0.0526 1.4752 -0.7006 1.9102 -0.2654 1.04 -2.2063 0.5004 -1.1115 1.837 1.478 0.872 -0.7635 0.8328 -1.6006 -1.3462 -1.9739 -1.8975 -2.0858 -1.418 -2.0875 0.2909 1.2676 0.7878 2.485 -0.3015 -1.3811 -2.9541 2.1752 -1.7191 2.9267 -0.9435 1.3777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000087BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.789 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 14858431213170134378 12422481 6 17753875131146041338 12788726 201 18190469456841634772 13004483 165 18121767598309402921 13140716 1 18337109076956176205 13402501 40 18343306942407802422 13642711 20 17058621093319266187 13726171 33 17681594520868270412 14178342 30 18335979796588045517 14251757 17 18059296465923780410 14725015 67 18339074994597607538 14955137 171 17976259359657484475 23559900 14 18341620325714676996 3052486 1 18186525397359291598 3298306 158 18120931702989284924 338550 245 17897170126523661414 508706 21 18411983546316166526 5265222 85 18337123328137199502 59755656 215 18409445861221903791 6004065 56 17764574818104029631 602551 16 18335134281163494760 653340 110 18411129238750370546 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589 10.22 5.09 1.82 6.4 0.54 -0.21 -0.58 0.91 -6.77 0.17 2.68 -0.24 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.745 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 565 551 531 259 497 99 32 116 132 222 98 79 33 433 147 7 167 77 25 261 567 179 585 468 121 158 552 168 271 142 89 399 347 553 453 137 75 118 489 234 4 11 9 302 479 435 27 571 152 69 516 249 278 344 87 311 197 265 237 246 111 324 452 38 39 282 580 130 561 48 127 101 8 187 502 29 199 374 617 86 134 420 12 180 498 178 136 47 181 68 196 411 185 56 529 28 175 508 192 611 15 73 438 93 57 103 456 161 96 322 84 184 566 455 131 16 34 42 597 95 285 58 133 2 484 102 608 270 61 51 299 601 45 582 13 109 310 71 157 50 64 6 306 20 206 394 253 457 329 62 535 536 478 46 19 538 37 418 31 215 275 362 164 216 264 355 104 250 544 318 154 3 440 70 283 198 487 530 82 30 24 336 390 217 139 603 369 277 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.56 10 -0.68 11 -0.68 12 -0.56 13 0.28 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.62 26 -0.14 27 0.36 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 4 -0.68 47 0.4 48 0.4 49 0.4 5 -0.56 50 0.4 51 0.4 52 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 22 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 14 15 17 22 rings 6 2 16 18 19 20 21 rings 6 26 28 29 30 31 32 rings 32 11 10 1 0 0 0 0 1 1