57413684 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 7 7 7 7 6 6 6 6 6 6 6 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 2 2 3 3 4 4 5 5 5 6 6 6 8 9 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 28 29 29 30 30 30 31 6 7 34 7 23 8 23 24 27 7 8 12 9 32 33 11 16 17 11 13 14 35 13 36 37 21 22 18 19 20 18 38 19 39 40 41 25 26 24 42 27 43 44 30 28 45 29 46 47 31 48 31 49 50 51 52 53 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 0.5517 -0.8557 -3.252 -7.5997 -1.8526 1.723 -0.7573 -3.1177 2.9593 -4.1188 -4.2381 -1.7243 -2.8607 -5.3065 5.2523 3.3905 3.6746 4.537 4.821 6.4419 -6.4762 -5.2822 -2.1139 -7.5854 6.343 7.6879 -6.4447 7.49 8.8351 -8.8579 8.7361 1.7601 1.7168 0.6431 -5.2127 -0.7621 -2.7173 2.8411 3.3489 4.8594 5.3667 -6.5453 -4.4138 -2.2288 5.3795 7.7829 -6.4806 7.4132 9.8054 -8.7075 -9.6428 -9.2107 9.6292 -1.5465 -3.4323 -3.178 2.8047 -1.2305 -2.3608 -2.0897 -1.8402 -1.5056 0.38 -1.0129 0.1693 0.9721 1.2065 0.0821 -0.8589 -1.3584 -0.0651 -0.5646 0.9049 0.7568 2.4544 -3.9012 1.5864 2.2633 0.3395 3.208 3.0564 1.1325 1.1369 2.4909 -3.0005 -3.034 -0.639 -1.4972 0.672 2.0486 -0.9662 -1.8545 0.432 -0.4602 -0.194 2.8536 -4.9783 2.7201 -0.7178 4.1853 4.1141 0.6924 0.9646 1.892 0.2112 3.1085 -0.0711 -0.0581 -0.0668 -0.1322 -0.0802 -0.0608 -0.0697 -0.0783 -0.0285 -0.1005 -0.0886 -0.0922 -0.1023 -0.1115 0.0319 -1.1868 1.1599 -1.1566 1.1901 0.063 0.491 -0.7246 -0.0574 0.4536 0.3637 -0.2079 -0.7076 0.3935 -0.1782 1.0908 0.1226 -0.952 0.8059 0.3733 -0.1189 -0.101 -0.0848 -2.1184 2.0703 -2.0685 2.1249 1.0097 -1.2371 -0.0483 0.5773 -0.4442 -1.1778 0.6276 -0.3891 2.1613 0.9776 0.6251 0.1458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C103400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.0916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187649081263300747 10190206 1 18271509988935493311 10280341 67 18271511101158014368 10369192 42 18410573955930641117 10411042 1 17761774366542254479 10625338 131 18337383825914095960 10835480 77 18201442480466825332 10930396 42 16877662371089425685 10939801 23 18333168353988266684 11135609 201 18334008368493069447 11409948 8 18335151912684441843 11411753 3 18267889270669008566 11421887 45 18268977839152988040 12539765 74 17845940602936443503 12895836 83 18409728452589547867 12895837 130 18335422417032990810 13248334 5 18051130289574779031 13726171 33 18410293635561745946 13740195 50 18261679259592032491 14216079 64 8430313537051726081 14294032 229 18272368711395229431 14359421 15 12103848934049345980 14394314 77 18409166606216459341 14617042 71 18270967843708779193 14919807 6 18340783576802986094 15152005 290 18411417314976153814 15198563 99 17626369478757137095 15320295 198 18130229384590543824 15347591 1 18410572881667902274 15439362 3 18411139096287033550 1577012 14 18408598163252658146 16126227 98 18411420609690427153 16758388 162 18261665966789440618 16989713 51 17345180306919548551 1768 4 18342184354184573809 18603816 31 13190632680711771985 19053607 189 18271231743051047522 19302320 297 18114186358673779004 19315958 150 18341618088009809206 19438510 23 18186519903948570434 2026 5 8574441919420804264 20505436 4 18334008389720694714 20691028 202 18338230574669097076 20982279 24 14202494450242042680 21033648 29 18334584524695836479 21298829 104 18408603660431002228 21585482 111 18261670372630015836 22002106 203 8358250398559665696 23522609 53 17314801905103943214 23569914 2 16913367997499707808 23569943 247 8430308053159821797 24771293 8 18409729560854614861 255183 451 10375866381801699258 2851757 41 8934998200396425560 306946 40 17385712566638281461 3627633 1 17907013237831211495 3918712 181 18339075970030223081 406291 66 9511457823017415992 4169191 19 18341329999126977369 437795 150 13398338123321383421 4403749 210 18334012779809565451 474113 269 8214136327602068641 504579 68 13398630545657566365 5080951 261 16660645198553214899 5265222 85 18411134732519872963 5470011 282 12535332533000128226 5718773 13 9079115566088187432 6327066 14 18412542098165060903 636775 72 18411417357925911092 636775 8 9007062387920406688 9962374 69 10737583755518663632 9980921 7 18113329830683458893 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.04 28.96 4.16 0.89 15.21 1.2 -0.03 -33.25 -3.15 -2.88 0.19 0.19 -0.06 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 21 35 37 25 46 39 28 33 18 42 12 44 16 27 13 11 36 3 41 22 24 5 31 26 4 47 17 23 43 29 20 6 2 40 45 19 32 34 7 10 14 30 15 38 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.87 11 -0.15 12 -0.15 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 0.47 24 0.17 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.62 30 0.14 31 -0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 53 0.15 6 0.51 7 0.41 8 0.31 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 4 acceptor 3 1 2 7 cation 3 2 3 23 cation 6 2 3 5 7 8 23 rings 6 20 25 26 28 29 31 rings 6 4 14 21 22 24 27 rings 6 5 8 10 11 12 13 rings 6 9 15 16 17 18 19 rings 31 0 0 0 0 0 0 0 1 3