3156 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 8 8 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 9 21 22 7 9 13 12 18 19 6 7 8 29 9 10 11 30 31 12 32 33 14 16 15 17 34 35 20 36 37 23 38 24 39 25 40 26 41 21 42 43 22 44 45 46 47 48 49 50 51 52 27 53 28 54 27 55 28 56 57 58 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 7 8 29 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 -3.3796 6.3239 -1.2534 3.6899 0.0099 -1.3532 0.1182 1.2801 -2.1611 -1.1785 -2.0936 2.4891 -1.5996 -1.0615 -3.3789 -1.1383 -1.4709 3.9436 4.8567 -1.5897 5.2077 6.0987 -0.9044 -4.0461 -0.981 -2.1382 -0.8641 -3.4259 -0.0962 0.536 0.6893 1.1786 1.3896 2.3278 2.6244 -0.9023 -2.6057 -1.055 -3.8788 -1.2328 -0.468 4.0584 3.1484 5.02 4.6962 -1.8569 -0.6003 -2.3077 5.0925 5.4325 6.9789 6.0124 -0.8059 -5.0472 -0.9511 -1.6543 -0.7401 -3.9448 -1.2239 0.3031 -1.9228 0.6692 -0.1145 -0.042 -1.5697 0.3535 -1.1017 -0.4809 1.3137 0.1986 -3.1039 0.4796 1.4367 -1.8375 2.4045 -0.1251 0.6145 -4.346 0.3756 1.0989 0.0845 2.659 -2.2325 3.6267 -1.2716 3.7539 0.4482 -2.2336 -1.677 1.3959 -0.2553 0.7968 -0.8428 -3.2029 -2.9659 1.5443 0.6036 -2.6231 2.3739 -1.1871 -0.0278 -0.4127 1.2521 -5.226 -4.517 -4.2595 1.4058 -0.2537 1.003 2.1536 0.8324 2.7593 -3.2883 4.481 -1.5792 4.706 1.0717 -0.4428 1.7375 0.5723 1.0497 0.255 1.4878 0.3491 1.0666 -1.2211 0.3446 1.2596 2.4993 -2.2267 -0.1767 -1.5468 0.9457 -0.6378 1.464 1.6325 -1.3307 0.7214 -3.5553 -0.0962 -2.8753 1.0265 -3.8796 0.5056 1.9889 0.7253 2.4156 0.0267 -0.551 2.1652 1.5739 3.3375 2.9103 -2.0145 -0.6627 -0.8079 1.3523 -0.3854 -1.3807 1.8151 2.3408 2.2256 1.1958 0.8104 -1.6898 -2.198 1.3652 0.433 -4.3367 -0.5051 -3.1286 1.491 -4.9137 0.5668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18338807692996545275 11443803 9 17771317830627230225 11578080 2 16980457821524236873 11582403 64 18127126368685130645 11763715 3 17321305571024841978 12058002 1 18260842505157220655 12082328 90 18335714862648522796 12173636 292 18262231132085955104 12788726 201 18336254734714482339 12969540 37 16459395270886115458 13911987 19 16682291545171532804 14022347 108 16980339220513558159 14068700 675 17751366299056867235 14142880 1 17603303752272344121 14468879 13 18130512933418539372 14713325 29 17989204841736499133 14910302 57 17894917330552396102 15131766 46 16733563739922976028 15163728 17 17701547190620725049 15463212 79 17988060232873019630 15878777 1 10922112902296883631 17980427 23 16588891004935877297 17980427 26 17903346018574805215 20101258 96 18055910150224433392 21756936 100 18408878517226950808 23352939 185 16806729683955731711 23419403 2 17194935109521287747 23598288 3 18267595769603689292 266924 78 17466190108276944919 298252 57 17845077485754692401 3298306 158 17559678326448663372 376196 1 17912931573667452616 4015057 19 14548720825556517874 44802255 64 17846782910300103044 469060 322 17772468138727838022 497634 4 17749957773185050940 531348 171 18059853940347501290 550186 7 18340497672502124093 57527585 103 17828737845244339297 59755656 520 18187362074363535648 7288768 16 18335135350225112618 9981440 41 18058180439967390533 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.53 9.07 4.05 3.22 21.6 0.3 3.31 -6.95 -1.04 -6.07 -2.35 -1.38 3.14 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 54 46 47 52 14 58 11 12 25 49 37 21 34 51 38 6 56 43 5 27 33 50 45 41 8 16 4 20 57 28 32 26 30 29 24 36 53 18 44 19 17 31 2 55 40 35 9 10 39 15 3 22 7 13 42 23 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 -0.14 11 -0.14 12 0.27 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.56 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.35 7 0.3 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 3 5 6 7 9 rings 6 10 14 16 23 25 27 rings 6 11 15 17 24 26 28 rings 6 2 4 18 19 21 22 rings 28 1 0 1 0 0 0 0 1 1