REMARK Name = BDB036075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.882 0.662 1.583 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.911 1.322 0.883 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.779 2.696 0.643 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.649 3.397 1.089 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.363 2.726 1.767 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.253 1.365 2.031 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.577 3.475 2.153 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.785 3.156 1.525 0.00 0.00 -0.294 N ATOM 9 C LIG 1 2.940 2.185 0.411 0.00 0.00 +0.077 C ATOM 10 C LIG 1 3.616 2.869 -0.792 0.00 0.00 +0.022 C ATOM 11 C LIG 1 4.885 3.618 -0.407 0.00 0.00 +0.003 C ATOM 12 C LIG 1 4.594 4.606 0.724 0.00 0.00 +0.019 C ATOM 13 C LIG 1 3.989 3.884 1.921 0.00 0.00 +0.108 C ATOM 14 O LIG 1 1.444 4.355 2.997 0.00 0.00 -0.270 OA BRANCH 9 15 ATOM 15 C LIG 1 3.648 0.908 0.916 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 3.444 -0.300 0.000 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 4.558 -0.510 -0.933 0.00 0.00 -0.097 C ATOM 18 C LIG 1 5.448 -0.804 -1.679 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 6.539 -1.196 -2.519 0.00 0.00 +0.030 A ATOM 20 C LIG 1 7.844 -1.118 -2.082 0.00 0.00 -0.003 A ATOM 21 C LIG 1 8.393 -0.588 -0.804 0.00 0.00 +0.146 C ATOM 22 N LIG 1 9.812 -0.895 -0.917 0.00 0.00 -0.282 N ATOM 23 C LIG 1 10.129 -1.449 -2.142 0.00 0.00 +0.248 C ATOM 24 O LIG 1 11.236 -1.725 -2.571 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 8.873 -1.606 -2.886 0.00 0.00 +0.043 A ATOM 26 C LIG 1 8.664 -2.146 -4.139 0.00 0.00 +0.013 A ATOM 27 C LIG 1 7.345 -2.208 -4.597 0.00 0.00 +0.002 A ATOM 28 C LIG 1 6.288 -1.744 -3.792 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 10.788 -0.426 0.052 0.00 0.00 +0.163 C ATOM 30 C LIG 1 11.554 0.777 -0.530 0.00 0.00 +0.240 C ATOM 31 O LIG 1 11.016 1.855 -0.793 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 12.899 0.589 -0.700 0.00 0.00 -0.255 N ATOM 33 H LIG 1 13.390 1.363 -1.133 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 13.657 -0.019 0.261 0.00 0.00 +0.219 C ATOM 35 O LIG 1 14.862 0.229 0.392 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 12.922 -0.903 1.236 0.00 0.00 +0.098 C ATOM 37 C LIG 1 11.720 -1.531 0.547 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.032 0.688 0.320 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.545 1.178 -0.413 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -3.663 -0.479 0.731 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -3.529 -1.065 1.793 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.684 -0.893 -0.375 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -5.769 -1.867 0.126 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.093 -1.267 -0.439 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -8.324 -1.809 0.233 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -9.041 -2.585 -0.691 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -10.204 -3.238 -0.329 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -10.677 -3.042 0.969 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -9.981 -2.243 1.891 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -12.140 -3.813 1.462 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -8.384 -2.699 -1.942 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -9.024 -2.744 -2.737 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -8.784 -1.620 1.526 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -7.466 -1.547 -1.919 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -6.760 0.228 -0.193 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -5.416 0.357 -0.821 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -5.528 0.295 -1.832 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -5.383 -3.329 0.055 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -5.308 -4.089 -1.117 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -5.564 -3.525 -2.311 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -4.908 -5.427 -1.077 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -4.829 -6.368 -2.525 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -4.532 -6.022 0.131 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -4.559 -5.273 1.305 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -4.989 -3.950 1.264 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -7.735 1.290 -0.714 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -7.638 2.670 -0.003 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -6.194 3.204 0.067 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -8.491 3.675 -0.801 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -8.213 2.574 1.420 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -0.568 -1.157 3.052 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -0.924 -0.699 1.744 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 12