REMARK Name = BDB023849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.698 0.054 -2.146 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.342 -1.054 -1.666 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.371 -0.632 -0.855 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.228 -1.633 -0.261 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.824 -2.944 -0.555 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -4.685 -4.021 -0.085 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -3.966 -5.359 -0.032 0.00 0.00 +0.182 C ATOM 8 O LIG 1 -3.458 -5.657 -1.330 0.00 0.00 -0.370 OA ATOM 9 C LIG 1 -2.475 -4.708 -1.708 0.00 0.00 +0.234 C ATOM 10 C LIG 1 -2.764 -3.224 -1.423 0.00 0.00 +0.141 A ATOM 11 O LIG 1 -5.225 -1.362 0.402 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.338 0.788 -0.818 0.00 0.00 +0.018 A ATOM 13 N LIG 1 -1.989 -2.323 -1.967 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 -2.296 1.184 -1.640 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.170 1.725 -0.092 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -4.332 1.644 1.283 0.00 0.00 +0.178 A ATOM 17 O LIG 1 -3.730 0.756 2.126 0.00 0.00 -0.452 OA ATOM 18 C LIG 1 -4.330 1.114 3.385 0.00 0.00 +0.467 C ATOM 19 O LIG 1 -5.169 2.286 3.306 0.00 0.00 -0.449 OA ATOM 20 C LIG 1 -5.143 2.523 1.964 0.00 0.00 +0.209 A ATOM 21 C LIG 1 -5.827 3.537 1.323 0.00 0.00 +0.175 A ATOM 22 C LIG 1 -5.683 3.651 -0.061 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -4.856 2.748 -0.767 0.00 0.00 +0.029 A BRANCH 22 24 ATOM 24 C LIG 1 -6.408 4.691 -0.823 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -7.614 4.864 -0.728 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -5.641 5.447 -1.670 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -4.636 5.484 -1.577 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.106 6.243 -2.087 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -6.579 4.409 2.052 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.593 4.078 2.969 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 12 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.562 0.036 -3.051 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.935 -1.104 -1.504 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.128 -1.721 -1.395 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.759 0.011 -2.307 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.574 0.919 -2.458 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 4.352 -1.072 0.047 0.00 0.00 +0.126 A ATOM 37 N LIG 1 4.243 -2.088 0.926 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 3.069 -2.749 1.001 0.00 0.00 +0.235 A ATOM 39 F LIG 1 3.004 -3.747 1.898 0.00 0.00 -0.182 F ATOM 40 C LIG 1 1.957 -2.460 0.228 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 0.499 -3.360 0.430 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 2.058 -1.417 -0.693 0.00 0.00 +0.060 A ATOM 43 C LIG 1 3.275 -0.735 -0.781 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 4.913 1.674 1.203 0.00 0.00 +0.029 C ATOM 45 C LIG 1 5.531 1.097 -0.075 0.00 0.00 +0.086 C ATOM 46 N LIG 1 5.569 -0.389 -0.052 0.00 0.00 -0.310 N ATOM 47 C LIG 1 6.670 -0.971 0.742 0.00 0.00 +0.122 C ATOM 48 C LIG 1 8.030 -0.362 0.332 0.00 0.00 +0.103 C ATOM 49 N LIG 1 8.103 1.111 0.365 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 8.241 1.625 1.720 0.00 0.00 +0.105 C ATOM 51 C LIG 1 6.952 1.674 -0.367 0.00 0.00 +0.106 C ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 7