REMARK Name = BDB058571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.758 1.768 0.530 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.472 0.286 0.692 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.072 -0.839 0.015 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.461 -1.995 0.504 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.798 -3.285 0.071 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.787 -3.401 -0.906 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.413 -2.277 -1.430 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.231 -4.964 -1.474 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.529 -1.604 1.430 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.044 -2.240 1.970 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.063 -0.997 -0.981 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.494 -0.236 1.539 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.403 0.465 2.421 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.085 1.324 3.225 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.675 0.032 2.261 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.796 -0.425 1.404 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.179 1.952 0.963 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.867 1.899 1.926 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.186 2.072 0.002 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.414 2.357 -1.175 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.207 1.384 -0.355 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.600 2.266 0.748 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.781 3.751 0.399 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -6.353 1.975 2.059 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.740 2.427 -0.305 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.537 3.777 -0.084 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.061 4.441 0.801 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.304 1.840 -1.569 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.951 1.006 -1.416 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.971 -0.327 -1.843 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.118 -1.108 -1.676 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.271 -0.570 -1.103 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.270 0.764 -0.702 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.119 1.546 -0.858 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.308 -1.449 -0.975 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.546 -0.932 -0.489 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.567 -2.046 -0.497 0.00 0.00 -0.010 A ATOM 38 C LIG 1 7.233 -2.417 0.680 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.185 -3.440 0.662 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.478 -4.095 -0.532 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 9.650 -5.354 -0.551 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 7.828 -3.736 -1.710 0.00 0.00 +0.020 A ATOM 43 C LIG 1 6.876 -2.714 -1.693 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11