REMARK Name = BDB023818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.499 6.051 0.785 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -3.657 4.620 1.264 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -4.295 3.703 0.225 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -3.788 2.403 0.573 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -2.633 2.491 1.354 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -1.937 1.489 1.800 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -2.480 0.297 1.434 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.994 -0.923 1.824 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.765 -1.920 1.275 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.774 -1.330 0.534 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -3.595 0.072 0.644 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -4.333 1.211 0.136 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -5.320 1.121 -0.586 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -2.318 3.940 1.578 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -4.788 -2.088 -0.169 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.712 -2.871 0.528 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -5.672 -2.940 1.869 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.695 -3.576 -0.158 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -7.583 -4.307 0.532 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -6.771 -3.519 -1.549 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -5.830 -2.765 -2.264 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -4.854 -2.034 -1.568 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -5.805 -2.708 -3.747 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -5.333 -1.759 -4.356 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.304 -3.796 -4.415 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.273 -4.708 -3.968 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.105 -3.796 -5.410 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.793 -4.201 -2.156 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.928 -3.833 -3.051 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 10 15 BRANCH 8 30 ATOM 30 C LIG 1 -0.886 -1.129 2.737 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.453 -1.073 2.031 0.00 0.00 +0.237 C ATOM 32 N LIG 1 0.843 0.207 1.679 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.183 0.960 1.890 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.111 -2.096 1.863 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.052 0.603 1.049 0.00 0.00 +0.060 A ATOM 36 C LIG 1 2.335 1.963 0.919 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.266 3.178 1.518 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 3.527 2.324 0.311 0.00 0.00 +0.235 A ATOM 39 F LIG 1 3.833 3.627 0.186 0.00 0.00 -0.182 F ATOM 40 N LIG 1 4.435 1.449 -0.171 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.169 0.137 -0.061 0.00 0.00 +0.126 A ATOM 42 C LIG 1 2.984 -0.307 0.544 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 5.076 -0.820 -0.549 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.120 -0.393 -1.520 0.00 0.00 +0.086 C ATOM 45 C LIG 1 5.625 0.507 -2.653 0.00 0.00 +0.029 C ATOM 46 C LIG 1 7.376 0.167 -0.800 0.00 0.00 +0.106 C ATOM 47 N LIG 1 7.947 -0.733 0.235 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 9.337 -1.075 -0.046 0.00 0.00 +0.105 C ATOM 49 C LIG 1 7.127 -1.946 0.423 0.00 0.00 +0.103 C ATOM 50 C LIG 1 5.619 -1.633 0.577 0.00 0.00 +0.122 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7