REMARK Name = BDB044438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.929 1.449 -1.237 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.320 2.196 -1.802 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.578 1.132 -0.062 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.084 0.414 0.809 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.969 1.766 0.114 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.733 0.817 0.926 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.211 0.357 1.666 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.905 0.255 0.473 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.468 0.638 -0.551 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.453 -0.890 1.352 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.833 -1.155 0.965 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.000 -1.332 -0.019 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.862 -0.490 1.559 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.780 0.126 2.610 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.965 -0.620 0.790 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.209 0.024 1.166 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.737 -0.516 2.499 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.199 -0.361 0.056 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.062 1.550 1.183 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.570 -2.148 1.284 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.410 -2.755 -0.092 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.292 -2.448 -0.880 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.155 -2.995 -2.157 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.130 -3.857 -2.656 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.239 -4.177 -1.878 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.379 -3.631 -0.601 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.855 3.116 0.834 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.277 4.189 -0.022 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.955 4.559 0.028 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.219 4.121 0.577 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.772 5.544 -0.901 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.886 5.824 -1.535 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.835 5.005 -0.982 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.480 1.085 -1.466 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.389 2.243 -0.943 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.048 2.586 0.416 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.054 1.734 0.909 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.902 2.046 -1.034 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.411 0.859 -0.245 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.758 0.621 -0.433 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.309 1.435 -0.688 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.702 0.180 0.488 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.451 -0.328 0.436 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.949 0.460 1.669 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.204 -0.320 2.775 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.108 -1.324 2.709 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.143 1.675 1.637 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.775 0.226 3.983 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 8.272 0.040 3.994 0.00 0.00 -0.030 A ATOM 50 C LIG 1 8.845 -1.117 4.541 0.00 0.00 +0.006 A ATOM 51 C LIG 1 10.231 -1.296 4.522 0.00 0.00 +0.020 A ATOM 52 C LIG 1 11.048 -0.322 3.953 0.00 0.00 +0.041 A ATOM 53 CL LIG 1 12.755 -0.542 3.933 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 10.492 0.828 3.397 0.00 0.00 +0.020 A ATOM 55 C LIG 1 9.107 1.006 3.414 0.00 0.00 +0.006 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 56 ATOM 56 C LIG 1 6.648 -0.980 -0.274 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C LIG 1 6.287 -2.230 -1.104 0.00 0.00 -0.015 C ATOM 58 C LIG 1 7.562 -2.857 -1.671 0.00 0.00 +0.007 C ATOM 59 C LIG 1 5.309 -1.936 -2.240 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 43 56 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 0.667 0.781 -2.967 0.00 0.00 +0.028 C BRANCH 60 62 ATOM 61 C LIG 1 1.932 -0.356 -4.818 0.00 0.00 +0.007 C ATOM 62 C LIG 1 1.710 -0.304 -3.303 0.00 0.00 -0.015 C ATOM 63 C LIG 1 1.289 -1.689 -2.805 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 23