REMARK Name = BDB004757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.380 1.287 0.070 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.894 0.811 0.764 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.718 -0.127 0.113 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.885 -0.622 0.713 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.224 -0.177 1.989 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.412 0.742 2.656 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.252 1.228 2.053 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.636 -1.563 -0.021 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.267 -1.799 -0.933 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.850 -2.124 0.331 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.534 -1.850 1.309 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.371 -3.139 -0.629 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.754 -3.205 -0.846 0.00 0.00 +0.014 A ATOM 14 C LIG 1 7.281 -4.143 -1.737 0.00 0.00 +0.016 A ATOM 15 C LIG 1 6.425 -5.021 -2.401 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 7.136 -6.292 -3.606 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 5.049 -4.977 -2.176 0.00 0.00 +0.016 A ATOM 18 C LIG 1 4.519 -4.038 -1.286 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.504 0.474 0.548 0.00 0.00 -0.322 N ATOM 20 H LIG 1 -1.332 0.140 1.494 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.929 -0.609 -0.247 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -3.002 -1.413 0.199 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -3.382 -2.482 -0.637 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -4.439 -3.309 -0.199 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -5.101 -3.069 1.020 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.733 -2.004 1.825 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -2.749 -2.686 -1.813 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -1.771 -1.841 -2.154 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -3.693 -1.181 1.415 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -1.329 -0.816 -1.429 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -4.939 -4.485 -0.980 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -5.854 -5.190 -0.566 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -4.356 -4.767 -2.179 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -3.613 -4.181 -2.548 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -4.702 -5.545 -2.721 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -0.698 2.775 0.344 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -1.789 3.297 -0.607 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -2.153 4.719 -0.473 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.771 5.009 0.820 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -1.030 5.618 -0.761 0.00 0.00 +0.110 C BRANCH 40 42 ATOM 41 C LIG 1 -1.088 8.119 -0.466 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.505 7.006 -1.085 0.00 0.00 -0.019 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11