60193947 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 60 16 8 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 17 17 19 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 27 27 28 28 30 30 31 32 32 32 26 30 18 23 55 29 32 10 11 19 12 14 18 15 20 43 26 31 10 11 12 13 33 34 35 36 37 38 15 16 15 23 39 20 25 18 21 22 40 26 41 42 27 24 44 45 24 46 47 48 49 50 51 28 52 29 53 29 54 31 56 57 58 59 60 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 2 1 1 1 1 1 14 6 15 23 39 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 54 55 56 57 58 59 60 -0.2702 2.653 -0.3142 -6.3253 1.2298 1.6351 -2.0547 2.0391 0.5086 0.7986 0.4631 1.6709 -0.8234 0.4386 -0.7717 -2.1723 3.9779 2.7089 0.5694 -2.9286 5.2242 4.8206 0.5341 6.0665 -2.8531 0.8991 -4.3223 -4.2465 -4.9689 0.8268 1.9956 -7.0089 1.5911 -0.0747 -0.5337 0.9948 1.564 2.6153 0.3818 3.7584 0.9452 -0.5177 -2.3247 5.3056 5.3979 4.6938 4.7699 1.5544 0.2416 6.3615 6.9448 -2.3223 -4.8259 -4.7625 -0.2353 0.5733 2.8547 -8.077 -6.7207 -6.8853 5.7356 -3.7416 -4.6252 -0.2097 2.0694 -2.0238 -2.4703 4.6911 0.1639 0.886 1.5943 -0.6633 -0.6368 -2.8572 -2.0017 -0.2489 -1.7482 -2.5975 3.243 -1.4257 -2.445 -1.4679 -3.4931 -1.5578 0.9573 4.4848 -1.4446 0.9512 -0.2324 6.6411 5.9277 -1.4547 0.4387 1.0222 2.0227 1.7193 -0.7674 -0.1576 -3.6521 -0.8313 3.4119 3.1265 -3.4406 -3.515 -2.2922 -0.4979 -2.2552 -3.8385 -2.8007 -0.5996 -2.0327 1.8964 -2.3993 1.8872 -5.0179 7.6182 6.2674 -1.2511 -2.1561 -1.8819 0.0962 1.0473 -1.8443 0.495 0.4497 -0.138 -0.2374 -0.4122 -0.1242 1.2183 -0.7194 -0.718 -0.129 -0.426 -0.28 0.0717 0.7416 0.5705 0.9938 -0.0201 1.3261 -0.52 -1.8115 0.3856 0.3396 0.2089 0.1156 0.4779 0.3631 -0.8619 -1.0258 0.3669 1.8282 1.8702 -0.8664 -1.6706 -1.8044 -0.5307 0.3287 1.31 2.0124 1.0886 -0.3238 1.102 2.3945 -1.0063 -1.2815 -2.0112 -2.6087 0.8286 -0.0583 0.4436 0.0273 0.6781 -2.7303 -1.2473 -1.5884 0.4962 1.1574 -0.6341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193840581869916635 10074138 170 17181058078682959848 10169797 241 17975724945467089595 1100329 8 18340204197598187690 11049842 53 17691675011144640144 11445158 3 18412257372362097639 12107183 9 17977374264047434520 12516196 113 18410291376346235258 12741549 16 17822285739065970053 12788726 201 18044371626453158530 13383668 362 18123741217497518835 13540713 5 17985826175949659591 13590594 115 18337113371733516713 13617811 41 18269571485226170174 13692114 37 16534261464619657041 138480 1 18410294718147166041 14394314 77 18337676295621702545 14849402 71 18337678623868068449 14955137 171 18411706477981565726 15198563 99 18195252122481195348 15439362 3 18121218937581014445 15927050 60 17836089248754475238 17980427 26 18051406567692595188 18681886 176 18341893008550415067 18785283 64 18339647840682679779 20642791 239 18122649377076601268 21033648 29 17560500885479856330 21049683 271 18187938303802266564 21641784 216 18267318529802206396 21792964 463 17533524256713409572 21796203 349 18048355277091710097 23366157 5 18192709175144418352 23558518 356 17620745520146387638 23559900 14 18336542824341391403 24771293 8 18130782352274493690 24771750 20 18193004943629904989 25223398 141 16534299981595944453 3178227 256 18340780307821923867 3380486 145 18049176479519281225 350125 39 18411983546959608059 4058900 60 17906186388275760113 469060 322 18197233450623143721 6086070 43 18189033345355231981 653340 110 17834395614231961200 9777508 108 17329707622414805528 9981440 41 17615687775100996641 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.86 10.39 9.12 1.14 7.91 21.15 0.21 -11.37 -3.49 -5.82 3.1 -0.65 -0.54 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 13 5 18 23 21 20 19 7 15 9 4 3 2 16 6 14 11 17 8 12 10 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.05 18 0.58 19 0.45 2 -0.57 20 -0.15 23 0.28 25 -0.15 26 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 43 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 17 21 22 24 rings 4 5 9 10 11 rings 5 1 8 26 30 31 rings 5 7 13 15 16 20 rings 6 16 20 25 27 28 29 rings 6 6 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1