REMARK Name = BDB011440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 -0.016 -0.385 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.376 1.306 0.420 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.623 1.073 1.938 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -3.068 1.361 2.341 0.00 0.00 +0.085 C ATOM 5 N LIG 1 -3.446 2.753 2.094 0.00 0.00 -0.316 NA ATOM 6 H LIG 1 -4.462 2.810 2.025 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.836 3.326 0.892 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -2.453 2.272 -0.142 0.00 0.00 +0.065 C ATOM 9 O LIG 1 -0.098 1.984 0.374 0.00 0.00 -0.481 OA ATOM 10 C LIG 1 0.589 1.934 -0.806 0.00 0.00 +0.143 A ATOM 11 C LIG 1 1.216 0.766 -1.268 0.00 0.00 +0.079 A ATOM 12 C LIG 1 2.040 0.861 -2.398 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.220 2.082 -3.057 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.605 3.233 -2.576 0.00 0.00 +0.004 A ATOM 15 N LIG 1 1.048 -0.484 -0.598 0.00 0.00 -0.262 N ATOM 16 C LIG 1 0.803 3.161 -1.438 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -0.175 -0.890 -0.069 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -0.319 -1.940 0.574 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -3.442 -1.252 -1.118 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -2.594 -0.834 -0.109 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -2.518 -1.430 0.711 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -3.382 -0.824 -2.272 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -4.540 -2.236 -0.647 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -4.747 -3.303 -1.731 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -6.844 -2.194 0.221 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -5.752 -1.429 -0.368 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -6.063 -1.005 -1.248 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 15 28 ATOM 28 C LIG 1 2.205 -1.375 -0.435 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 3.363 -0.763 0.344 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.685 -0.654 -0.196 0.00 0.00 -0.010 A ATOM 31 C LIG 1 5.697 -0.036 0.594 0.00 0.00 -0.016 A ATOM 32 C LIG 1 7.006 0.107 0.100 0.00 0.00 +0.023 A ATOM 33 C LIG 1 7.340 -0.358 -1.167 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.385 -0.979 -1.956 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 9.108 -0.162 -1.808 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 5.402 0.443 1.876 0.00 0.00 +0.012 A ATOM 37 C LIG 1 4.125 0.312 2.407 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.080 -1.128 -1.474 0.00 0.00 +0.010 A ATOM 39 C LIG 1 3.131 -0.311 1.663 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 1.879 -0.404 2.220 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 1.806 -1.521 3.106 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 15 28 TORSDOF 6