REMARK Name = BDB000003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.257 -0.539 0.469 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.479 0.480 -0.155 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.195 1.571 -0.715 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.578 1.685 -0.668 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.321 0.683 -0.033 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.718 0.881 -0.018 0.00 0.00 +0.134 A ATOM 7 N LIG 1 4.294 1.946 -0.603 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 3.477 2.830 -1.181 0.00 0.00 +0.223 A ATOM 9 N LIG 1 2.144 2.753 -1.236 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.647 -0.434 0.527 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.245 -2.671 1.555 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.469 -1.581 0.987 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 4.537 -0.071 0.645 0.00 0.00 -0.297 N ATOM 14 H LIG 1 4.206 -0.197 1.600 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 5.947 -0.190 0.605 0.00 0.00 +0.068 A ATOM 16 C LIG 1 6.615 -0.753 1.705 0.00 0.00 +0.145 A ATOM 17 F LIG 1 5.905 -1.099 2.791 0.00 0.00 -0.204 F ATOM 18 C LIG 1 7.992 -0.957 1.712 0.00 0.00 +0.055 A ATOM 19 C LIG 1 8.728 -0.611 0.585 0.00 0.00 +0.021 A ATOM 20 BR LIG 1 10.598 -0.878 0.566 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 8.093 -0.077 -0.536 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.707 0.121 -0.528 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 23 ATOM 23 O LIG 1 -1.841 0.315 -0.171 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.636 1.331 -0.780 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 -4.120 0.957 -0.674 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -4.600 0.919 0.791 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -5.741 -0.078 1.030 0.00 0.00 +0.084 C ATOM 28 N LIG 1 -6.621 -0.128 -0.137 0.00 0.00 -0.305 NA ATOM 29 C LIG 1 -7.853 -0.857 0.147 0.00 0.00 +0.104 C ATOM 30 C LIG 1 -5.934 -0.693 -1.309 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -4.431 -0.380 -1.355 0.00 0.00 +0.022 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6