REMARK Name = BDB047879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.276 -2.111 -0.521 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.007 -2.111 -1.022 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.043 -2.038 -2.033 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.208 -2.049 -1.319 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 0.202 -4.052 1.723 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -0.829 -3.001 1.813 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -1.473 -2.183 0.906 0.00 0.00 +0.106 A ATOM 8 C LIG 1 -2.434 -1.491 1.699 0.00 0.00 +0.127 A ATOM 9 N LIG 1 -2.295 -1.794 2.998 0.00 0.00 -0.077 NA ATOM 10 O LIG 1 -1.304 -2.751 3.061 0.00 0.00 -0.359 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.427 -0.521 1.264 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.669 -0.909 0.745 0.00 0.00 +0.051 A ATOM 13 CL LIG 1 -5.139 -2.569 0.613 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -5.586 0.060 0.321 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -5.277 1.426 0.409 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.042 1.809 0.947 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -3.124 0.844 1.371 0.00 0.00 +0.012 A BRANCH 15 18 ATOM 18 C LIG 1 -6.275 2.468 -0.040 0.00 0.00 +0.155 C BRANCH 18 19 ATOM 19 C LIG 1 -7.168 2.976 1.065 0.00 0.00 +0.309 C ATOM 20 O LIG 1 -7.134 2.700 2.251 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -8.088 3.851 0.602 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 -8.595 4.100 1.404 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 1.137 -1.430 -0.403 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 C LIG 1 2.475 -2.007 -0.863 0.00 0.00 +0.247 C BRANCH 24 25 ATOM 25 O LIG 1 3.563 -1.379 -0.186 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 4.096 -0.220 -0.676 0.00 0.00 +0.132 A ATOM 27 C LIG 1 5.171 0.308 0.059 0.00 0.00 +0.097 A ATOM 28 C LIG 1 5.784 1.502 -0.369 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.344 2.173 -1.520 0.00 0.00 +0.056 A ATOM 30 C LIG 1 4.265 1.637 -2.233 0.00 0.00 +0.016 A ATOM 31 C LIG 1 3.649 0.451 -1.817 0.00 0.00 +0.047 A BRANCH 27 32 ATOM 32 C LIG 1 5.668 -0.397 1.301 0.00 0.00 +0.421 C ATOM 33 F LIG 1 4.711 -0.525 2.262 0.00 0.00 -0.166 F ATOM 34 F LIG 1 6.700 0.262 1.907 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.138 -1.651 1.053 0.00 0.00 -0.166 F ENDBRANCH 27 32 BRANCH 29 36 ATOM 36 C LIG 1 5.994 3.465 -1.957 0.00 0.00 +0.417 C ATOM 37 F LIG 1 5.899 3.682 -3.298 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.432 4.550 -1.359 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.322 3.517 -1.663 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11