REMARK Name = BDB029118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.150 1.808 -0.509 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.400 1.749 0.836 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.381 0.806 1.046 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.811 0.553 2.404 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.165 1.369 3.340 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.183 2.280 2.971 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.522 1.204 4.732 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.645 -0.299 2.695 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.744 0.268 -0.217 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.760 2.502 1.761 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.960 0.910 -1.161 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.741 -0.728 -0.559 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.394 -1.897 -1.238 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.122 -2.135 -1.593 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.368 -2.838 -1.545 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.037 -3.965 -2.196 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.703 -2.637 -1.190 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.077 -1.470 -0.514 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.083 -0.523 -0.201 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.475 -1.145 -0.102 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.762 -0.064 0.397 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.435 -2.091 -0.306 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.221 -2.967 -0.769 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.391 -1.872 -0.064 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.616 -3.607 -1.530 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.125 -4.319 -1.988 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.205 2.709 -1.142 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.799 2.149 0.120 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.190 2.378 0.911 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.204 2.152 -1.133 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.729 1.774 -2.177 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.354 0.986 -0.125 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.712 0.927 1.171 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.787 1.271 2.092 0.00 0.00 +0.235 A ATOM 35 F LIG 1 4.175 1.203 3.377 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.494 1.676 1.795 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.409 2.091 3.071 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.117 1.736 0.452 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.074 1.396 -0.508 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 4.156 -0.891 -2.729 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.130 -0.786 -1.551 0.00 0.00 +0.086 C ATOM 42 N LIG 1 5.284 0.644 -1.133 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.676 1.001 -0.750 0.00 0.00 +0.122 C ATOM 44 C LIG 1 7.419 -0.177 -0.084 0.00 0.00 +0.103 C ATOM 45 N LIG 1 7.570 -1.354 -0.970 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 7.625 -2.582 -0.182 0.00 0.00 +0.105 C ATOM 47 C LIG 1 6.497 -1.397 -1.986 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7