REMARK Name = BDB029152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.456 -1.174 -1.985 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.647 -2.213 -1.116 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.806 -1.973 -0.410 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.212 -2.947 0.583 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.327 -4.028 0.683 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.188 -4.125 -0.104 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.636 -5.058 1.651 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.230 -2.837 1.259 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.336 -0.731 -0.854 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.801 -3.264 -0.999 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.474 -0.263 -1.833 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.526 -0.004 -0.447 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.446 1.358 -0.115 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.594 2.066 0.279 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -8.823 1.412 0.338 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -8.893 0.060 0.011 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -10.080 -0.563 0.059 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -7.763 -0.651 -0.380 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.461 3.492 0.656 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.933 3.952 1.685 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.752 4.275 -0.214 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.551 3.978 -1.158 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.760 5.269 -0.022 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.972 2.075 0.670 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -10.685 1.415 0.746 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -2.364 -1.070 -2.935 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.502 -1.287 -1.388 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.962 -2.179 -1.188 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.124 -0.462 -2.310 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.735 0.649 -2.663 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.531 0.378 0.059 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.001 -0.585 0.874 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.310 -1.745 0.948 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.158 -2.010 0.227 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.388 -3.542 0.410 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.673 -1.024 -0.636 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.378 0.179 -0.711 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 6.213 1.998 -0.170 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 5.472 1.532 1.025 0.00 0.00 +0.107 C ATOM 40 C LIG 1 4.026 2.084 1.079 0.00 0.00 +0.086 C ATOM 41 C LIG 1 3.366 1.895 2.446 0.00 0.00 +0.029 C ATOM 42 N LIG 1 3.219 1.598 -0.076 0.00 0.00 -0.310 N ATOM 43 C LIG 1 3.979 1.573 -1.356 0.00 0.00 +0.122 C ATOM 44 C LIG 1 5.316 2.349 -1.288 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 7.037 -0.224 -1.061 0.00 0.00 +0.024 C ATOM 46 C LIG 1 7.377 1.180 -0.547 0.00 0.00 +0.057 C BRANCH 46 47 ATOM 47 C LIG 1 8.379 1.233 0.590 0.00 0.00 +0.006 C ATOM 48 C LIG 1 8.508 0.156 1.642 0.00 0.00 +0.005 C ATOM 49 C LIG 1 9.608 0.354 0.635 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9