REMARK Name = BDB030515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.672 -2.323 -0.530 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.581 -1.651 0.021 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.703 -0.824 1.074 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.312 -1.860 -0.520 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.123 -2.677 -1.567 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.215 -3.280 -2.045 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.466 -3.147 -1.581 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.778 -1.133 0.013 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.712 -1.151 1.028 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.096 -1.534 -0.484 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.171 -0.615 0.120 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.580 -1.184 -0.106 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.650 -0.215 0.430 0.00 0.00 +0.116 C ATOM 14 N LIG 1 5.532 1.097 -0.241 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 4.218 1.700 0.028 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.077 0.805 -0.465 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 4.812 -1.402 -1.500 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.111 -0.539 -1.857 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 6.641 1.978 0.188 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 6.750 3.214 -0.710 0.00 0.00 +0.225 C ATOM 21 O LIG 1 7.154 3.192 -1.868 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 6.362 4.394 -0.136 0.00 0.00 -0.328 N ATOM 23 H LIG 1 5.745 4.406 0.664 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.327 5.188 -0.763 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -3.982 -2.188 -0.080 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 -5.048 -4.414 -0.026 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -5.018 -3.037 -0.676 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 -4.335 -1.451 1.135 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -4.468 0.040 0.916 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.415 0.885 2.028 0.00 0.00 +0.129 A ATOM 31 F LIG 1 -4.235 0.366 3.251 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.551 2.266 1.906 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -4.752 2.845 0.646 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -4.834 2.005 -0.475 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -4.697 0.619 -0.340 0.00 0.00 +0.008 A BRANCH 33 36 ATOM 36 C LIG 1 -4.918 4.337 0.510 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -4.149 5.038 1.389 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.590 4.805 -0.726 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.200 4.735 0.734 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11