REMARK Name = BDB019249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.083 1.188 0.554 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.495 -0.211 0.346 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.420 -0.745 1.413 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.610 -1.173 0.820 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.648 -1.719 1.544 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.467 -1.831 2.923 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.279 -1.403 3.541 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.726 -2.502 3.889 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.570 -0.961 -0.550 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.304 -1.189 -1.204 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.241 -0.852 2.783 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.362 -0.390 -0.942 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.070 -0.084 -2.088 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.133 -0.940 0.241 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.698 0.056 -0.596 0.00 0.00 +0.082 C ATOM 16 C LIG 1 2.175 -0.127 -0.450 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.859 -1.228 -0.678 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.173 -0.907 -0.443 0.00 0.00 +0.090 A ATOM 19 C LIG 1 4.301 0.427 -0.059 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.534 1.019 0.234 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.667 0.203 0.138 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.553 -1.145 -0.233 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.312 -1.715 -0.543 0.00 0.00 +0.044 A ATOM 24 N LIG 1 3.013 0.895 -0.080 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.550 2.231 0.223 0.00 0.00 +0.125 C ATOM 26 C LIG 1 1.141 2.191 0.799 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.178 1.448 -0.142 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.188 -2.385 -0.228 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.235 -3.412 0.730 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.218 -3.089 2.034 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.302 -4.755 0.357 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.372 -5.994 1.551 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.320 -5.102 -0.991 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.270 -4.101 -1.959 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.205 -2.755 -1.582 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.755 -1.999 -0.335 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.978 -2.735 -1.278 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.556 -1.892 0.747 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.162 -1.399 1.491 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.037 2.262 0.756 0.00 0.00 +0.093 C BRANCH 40 43 ATOM 41 C LIG 1 -3.616 3.869 -1.834 0.00 0.00 +0.059 C ATOM 42 C LIG 1 -3.375 4.274 -0.364 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -2.675 2.842 -0.459 0.00 0.00 -0.012 C ATOM 44 C LIG 1 -3.983 2.469 -1.284 0.00 0.00 +0.030 C ATOM 45 C LIG 1 -2.140 3.396 -1.846 0.00 0.00 +0.030 C BRANCH 41 47 ATOM 46 N LIG 1 -4.846 5.226 -3.632 0.00 0.00 -0.196 NA ATOM 47 C LIG 1 -4.290 4.609 -2.822 0.00 0.00 +0.069 C ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 6