REMARK Name = BDB019300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.121 -1.895 -0.586 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.821 -2.145 -0.120 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.765 -1.398 -0.659 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.422 -1.467 -0.376 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.150 -0.562 -1.141 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.612 -0.262 -1.231 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.219 0.265 0.078 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.529 0.907 -0.438 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.185 1.859 0.537 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.457 1.385 0.869 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.289 2.042 1.749 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.809 3.227 2.310 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.536 3.726 1.984 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.799 4.098 3.419 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.730 0.211 0.183 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.590 -0.315 0.234 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.712 3.041 1.085 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.129 1.582 -1.710 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.671 -0.159 -0.640 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.671 -1.125 -1.388 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.970 0.842 -2.257 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.819 1.846 -2.463 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.465 1.128 -2.858 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.786 0.085 -1.909 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.022 -0.435 -1.631 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.305 -0.177 -2.123 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.351 -0.935 -1.582 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.369 -0.711 1.235 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.219 -0.239 2.549 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.932 1.058 2.749 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.360 -1.088 3.648 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.177 -0.484 5.251 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.653 -2.435 3.455 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.803 -2.926 2.160 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.662 -2.073 1.059 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 5.216 -3.017 1.267 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.503 -2.588 1.840 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.285 -2.656 -0.061 0.00 0.00 +0.244 C ATOM 39 O LIG 1 6.233 -2.903 -0.798 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 6.354 -3.588 1.967 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 C LIG 1 6.917 -2.640 3.051 0.00 0.00 +0.102 C BRANCH 41 43 ATOM 42 C LIG 1 7.545 -0.409 3.728 0.00 0.00 +0.104 C ATOM 43 N LIG 1 7.242 -1.275 2.588 0.00 0.00 -0.307 NA ATOM 44 C LIG 1 8.373 -1.281 1.656 0.00 0.00 +0.104 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 45 ATOM 45 C LIG 1 -4.220 1.787 -2.666 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -3.830 2.809 -3.694 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -3.341 2.401 -5.062 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.705 3.010 -4.907 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 18 45 TORSDOF 7