57352966 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 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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 25 12 24 4 11 35 9 16 24 39 7 8 10 13 14 9 26 12 15 27 17 18 15 21 28 22 29 30 19 20 19 31 20 32 33 34 23 36 23 37 38 25 40 41 42 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 4 -1 3 9 8 12 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 -1.8819 5.9908 0.3953 -0.2734 5.3869 -3.1573 -3.6153 -1.9458 -1.4282 -3.9743 1.6488 -2.2885 -3.3184 -4.3444 -3.6006 4.1406 2.3281 2.2155 3.574 3.4614 -3.7507 -4.7767 -4.4799 6.2105 7.4835 -1.3571 -4.9421 -2.7512 -4.5841 -4.2322 1.8958 1.7157 4.0386 3.8914 0.0067 -3.5197 -5.3445 -4.8166 5.7323 8.0308 7.2456 8.1144 4.1467 -2.1522 1.1952 2.2429 -0.2864 0.2691 -1.1349 0.5393 1.9241 1.3174 0.8228 2.9957 -2.0013 -1.5939 2.5991 0.0838 -0.2669 1.5429 -0.6364 1.1734 -3.3267 -2.9193 -3.7857 -1.3414 -1.407 -0.2679 1.0284 -1.6586 -0.9309 3.3579 -0.8356 2.397 -1.4902 1.7434 0.6709 -4.0014 -3.2769 -4.8177 0.2881 -0.4646 -1.5899 -2.2205 -0.3327 0.5899 1.3114 0.7946 -0.7188 -0.1827 -0.1352 0.3341 0.3114 -0.7714 0.8011 -0.3016 -1.1873 0.9617 -0.8433 -0.2124 1.346 -0.2506 0.8393 -0.7572 -1.1426 1.0065 -0.0457 -0.3041 -1.1101 0.7556 -1.1724 -2.0495 1.7895 -1.2884 2.1656 -0.6995 1.3124 -1.577 2.0872 -1.9618 1.8604 -0.0108 -1.4848 -1.0174 -2.1617 -0.7413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B230600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18342166749187317626 10622 236 18042106688377440490 10928967 22 18270678808745679879 11135609 12 18271822193516514798 11135609 201 10737552905201470455 11315621 246 18335141938910757932 11524674 6 17418373567566552503 117089 54 18193286410001934627 11796584 16 18269837524053020630 11809386 21 18334571313634578658 12107183 9 18197514011895491891 12553582 1 18191858149313860915 12633257 1 15698000794369315876 12643181 29 18340483378882429486 12760667 363 18272367594697593495 13257819 37 17970327245549307549 13690498 29 18334577949131892175 14251751 18 18342459253255000590 14251757 5 18338510842485840369 14251764 30 18192717954205894795 14347332 77 18409167722944372674 14420673 8 18340775935582158995 14866123 147 18413111663312077867 14950920 106 15769212881151173899 15250474 111 18115576038144256538 16120349 21 18342465855052433339 17492 89 18337390547384432796 17780758 139 17632867429478583507 1813 80 18123761009117683557 20505436 4 17605841296171328449 20775438 99 17330256781171159059 21307412 95 18340194281219906191 22393880 68 18261106353519264144 22950370 63 18266465493478320515 23379529 103 18341615970417111982 23466295 7 18411984685004557449 23559900 14 18341319038096242144 25122255 55 18059301955266602902 3388396 114 17388847406731807828 3737641 26 18194120948275014537 397830 11 18059276748446077090 437795 160 18410846635532384378 439807 62 18335707173396831779 44062 13 18410289198966016877 445580 160 18271248227341316182 484985 159 18201727223924341131 508706 21 18272369733032495783 531348 171 18190181179042805386 56633871 153 18056482979247032207 6328613 192 9727089697693526248 6431902 208 18410853287286842502 6700243 42 17913246163263996844 7970288 3 18194401332209427031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 15.34 4.49 1.19 25.99 0.25 0.07 -14.61 -3.27 -7.27 -0.69 0 -0.31 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 4 18 17 8 1 16 7 10 12 20 5 14 2 15 3 19 9 6 13 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 -0.15 11 0.1 12 0.56 13 -0.15 14 -0.15 15 -0.14 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.06 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.49 5 -0.55 6 -0.03 7 0.03 8 -0.14 9 0.44 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 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 11 16 17 18 19 20 rings 6 6 8 9 10 12 15 rings 6 7 13 14 21 22 23 rings 25 0 0 0 1 0 1 0 1 18