REMARK Name = BDB006409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.694 -1.968 0.151 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.485 -1.245 1.336 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.207 -1.244 1.931 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.677 -0.636 3.101 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.648 -0.991 3.193 0.00 0.00 +0.087 A ATOM 6 N LIG 1 0.952 -1.787 2.115 0.00 0.00 -0.342 N ATOM 7 C LIG 1 -0.173 -1.972 1.332 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.375 -2.714 0.157 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.651 -2.702 -0.418 0.00 0.00 +0.015 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -4.822 -0.888 -0.342 0.00 0.00 -0.305 N ATOM 11 H LIG 1 -4.405 -0.047 0.034 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.024 -1.999 -0.518 0.00 0.00 +0.245 C ATOM 13 O LIG 1 -4.345 -2.959 -1.210 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 -7.170 -1.654 -0.387 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -6.102 -0.755 -1.018 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 -6.520 0.707 -1.029 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -6.489 1.431 -2.231 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -6.848 2.781 -2.261 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -7.236 3.419 -1.086 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 -7.722 5.245 -1.125 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 -7.265 2.721 0.119 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -6.904 1.372 0.148 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 2.265 -2.383 1.889 0.00 0.00 +0.157 C BRANCH 23 24 ATOM 24 C LIG 1 3.241 -1.386 1.316 0.00 0.00 -0.028 A ATOM 25 C LIG 1 3.153 -0.984 -0.024 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.058 -0.058 -0.550 0.00 0.00 +0.009 A ATOM 27 C LIG 1 5.075 0.489 0.246 0.00 0.00 -0.017 A ATOM 28 C LIG 1 5.156 0.088 1.587 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.252 -0.838 2.117 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 6.018 1.474 -0.306 0.00 0.00 -0.004 A ATOM 31 C LIG 1 6.975 1.162 -1.292 0.00 0.00 +0.067 A ATOM 32 C LIG 1 7.794 2.161 -1.844 0.00 0.00 +0.015 A ATOM 33 C LIG 1 7.694 3.476 -1.395 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.773 3.799 -0.403 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.942 2.810 0.132 0.00 0.00 +0.009 A BRANCH 31 36 ATOM 36 C LIG 1 7.168 -0.204 -1.814 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.232 -0.514 -2.989 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.372 -1.094 -0.829 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.504 -1.945 -1.294 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 8