REMARK Name = BDB019296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.996 -1.310 1.263 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.872 -0.691 1.831 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.601 -1.102 1.408 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.369 -0.645 1.805 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.504 -1.333 1.100 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.994 -1.171 1.109 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.387 0.102 0.314 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.694 -0.304 -0.396 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.050 0.569 -1.578 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.302 1.149 -1.363 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.892 2.003 -2.271 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.179 2.277 -3.438 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.917 1.704 -3.675 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.857 3.340 -4.612 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.821 0.738 -0.145 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.709 1.021 0.243 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.343 0.837 -2.740 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.413 -1.719 -0.751 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.949 -0.120 0.520 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -5.157 -0.619 1.617 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.773 -2.335 0.424 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.897 -3.552 0.078 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.585 -3.150 -0.580 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.130 -2.230 0.279 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.482 -2.108 0.451 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.585 -2.757 -0.111 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.849 -2.339 0.322 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.395 1.417 1.079 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.893 2.573 0.458 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.415 2.487 -0.794 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.881 3.805 1.113 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.261 5.207 0.331 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.376 3.909 2.410 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.879 2.777 3.045 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.888 1.542 2.387 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 5.543 0.444 1.915 0.00 0.00 -0.309 N ATOM 37 H LIG 1 4.783 1.088 1.728 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.372 -0.899 1.649 0.00 0.00 +0.244 C ATOM 39 O LIG 1 6.274 -1.730 1.679 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 6.849 1.005 2.218 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 7.029 2.401 1.618 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 6.981 2.306 0.191 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 7.264 3.556 -0.445 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 7.255 3.371 -1.965 0.00 0.00 +0.187 C BRANCH 44 46 ATOM 45 C LIG 1 8.716 1.495 -2.120 0.00 0.00 +0.194 C ATOM 46 O LIG 1 8.490 2.853 -2.475 0.00 0.00 -0.381 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 47 ATOM 47 C LIG 1 -4.447 -2.491 -1.436 0.00 0.00 +0.089 C BRANCH 47 48 ATOM 48 C LIG 1 -5.557 -3.055 -0.603 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -6.372 -4.210 -1.140 0.00 0.00 +0.005 C ATOM 50 C LIG 1 -5.463 -4.420 0.036 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 18 47 TORSDOF 10