4795014 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 17 16 16 8 8 8 7 7 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 2 2 2 2 3 3 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 13 15 15 16 16 18 19 19 19 20 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 29 4 5 7 10 17 23 14 19 20 17 21 24 12 15 12 14 16 30 14 17 24 31 18 32 18 33 34 35 36 37 38 39 40 22 23 25 26 41 27 42 28 43 29 44 29 45 1 2 2 1 1 1 1 2 1 1 2 1 3 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 13 14 17 24 31 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 6.5482 -3.9366 0.3133 -4.8142 -4.5081 -1.0621 -2.7235 1.1622 -0.0052 -2.9985 -1.7531 -2.4935 -0.8194 -1.2136 -2.7897 -1.531 0.2709 -2.0494 -1.6371 -2.221 1.9869 3.0878 1.6843 -0.3613 4.2253 3.0223 5.2952 4.0921 5.2285 -2.6856 -1.7223 -3.1784 -0.9516 -1.8736 -1.1867 -2.0362 -0.8609 -1.6644 -1.5598 -3.0533 2.1602 4.3222 2.1447 6.1761 4.0258 2.5536 1.7541 -1.5196 2.6906 0.7378 -3.1292 2.6254 -1.2912 -5.2573 0.9164 -1.001 -0.3417 -2.7515 -2.3255 1.5388 -0.3904 -1.8364 0.8795 1.8459 3.8884 -0.5288 0.2136 -0.5285 -4.1543 0.444 0.7081 1.1672 1.4312 1.6608 -0.8047 -2.6833 2.5297 -0.8851 1.3563 2.4412 0.9379 1.5854 4.4578 3.6805 4.5163 -0.0108 0.061 0.5468 1.3355 1.811 -1.3144 0.6287 2.5614 -0.0489 1.4929 -2.0088 1.4908 0.1305 0.5063 -0.6182 -1.3284 -0.3473 0.3705 -1.0651 -1.8348 -2.5628 0.8936 -2.816 2.1368 0.8926 0.9345 0.3915 2.28 0.4447 1.1664 -0.912 0.639 -1.4395 -0.664 0.6137 0.9893 -2.0476 -3.3379 -3.7759 2.9374 2.5963 1.4121 1.6439 0.047 0.5639 3.1012 2.1791 -1.5339 1.2532 -2.4558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00492A8600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3359 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 10291535 26 18198902698780182600 10674148 151 15482400746144629712 107951 10 18272943720972596775 11049842 53 18269537396129069194 11607047 403 18263381251984208843 11640471 11 18190436329837969450 11720765 8 9799110913174217243 12156800 1 17263340374992361227 12788726 201 18194951062121558103 133893 2 17836621060363955383 13761468 95 18334294228499846212 13828863 39 18259707783086805893 13994607 96 18410301336501670553 14251757 17 15267054805322682320 14713325 29 18194973056996961254 14932701 244 17832990821045973536 15119646 57 18197792196141691780 15463212 79 18341321245523939064 16991981 162 18268153239421329880 18785283 64 18118682119368792146 19319366 153 18270955726898486235 20642791 239 17027940480120130711 20739085 24 17262706690817146067 21033650 10 17846784018406829216 21120745 212 17757843603059302102 21756936 100 18410575119371132928 3027735 51 11743301449092438133 328310 18 18269845371011641652 35225 105 17541147367817228221 3610482 184 18263094361105972556 392239 28 16226053322551419721 444769 64 17458890580288807528 469060 322 16371568244573909999 46939830 39 16615056894468726232 50150288 127 17181714839028054948 5081480 168 17693088561768723494 59755656 520 18409455782490764672 6786 2 18340218413824035927 7288768 16 18259992569298308944 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.82 9.99 4.85 2.59 15.48 4.5 0.33 -12.06 1.66 -3.23 -0.7 -1.15 -0.31 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 173 450 160 689 133 147 398 810 634 161 383 373 594 245 412 430 13 197 840 527 159 786 537 697 397 49 174 1077 1109 104 191 178 1062 347 542 795 510 194 1 238 433 565 21 367 80 422 335 604 1010 587 848 339 588 932 234 137 156 437 336 72 963 1055 484 196 815 683 115 873 110 65 34 957 74 100 227 356 219 301 172 459 978 345 574 617 546 93 368 693 724 561 926 444 1093 31 283 5 522 758 1060 460 120 538 1122 50 338 614 243 218 117 623 343 350 126 616 324 681 404 109 135 434 249 529 722 341 852 589 772 208 352 1078 296 423 492 333 987 801 101 780 107 863 876 46 309 361 671 519 231 370 749 199 355 26 106 57 775 695 162 1082 396 177 285 419 140 1074 365 572 718 150 1023 881 332 193 536 806 114 426 954 87 1045 896 91 128 158 113 601 679 7 526 817 1036 566 533 928 552 1052 1025 19 146 732 774 490 45 207 6 833 16 409 61 816 1125 694 517 909 384 85 699 582 464 8 739 773 3 48 118 662 203 827 476 217 265 18 153 39 991 141 600 871 469 43 287 164 166 835 154 1106 131 650 898 138 994 998 700 366 134 12 58 568 35 414 472 303 413 1114 687 645 853 664 381 189 822 385 15 760 570 346 1110 425 228 796 200 431 75 221 30 25 29 204 829 1068 170 354 69 263 52 839 1026 488 875 187 622 720 1113 38 124 904 180 229 1004 165 41 728 27 83 63 899 704 129 79 889 67 585 17 108 477 631 1117 51 9 286 879 268 186 274 1001 10 96 556 54 787 89 446 148 205 122 130 823 76 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.18 10 -0.01 11 0.09 12 -0.15 13 0.44 14 0.42 15 -0.15 16 -0.15 17 0.2 18 -0.15 19 0.36 2 1.45 20 0.36 21 0.17 22 0.05 23 -0.11 24 0.36 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.08 30 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.57 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 3 8 17 21 23 rings 6 10 11 12 15 16 18 rings 6 22 25 26 27 28 29 rings 29 1 0 1 0 0 0 0 1 3