REMARK Name = BDB038018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.559 -1.543 -3.535 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.055 -0.204 -3.168 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.379 0.304 -1.859 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.050 -0.306 -1.582 0.00 0.00 -0.297 NA ATOM 5 C LIG 1 -0.648 -0.531 -2.863 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.100 -1.554 -3.770 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.711 -3.270 -1.220 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.993 -4.422 -0.938 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.528 -5.622 0.170 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.796 -4.558 -1.594 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.305 -3.643 -2.453 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.033 -2.536 -2.668 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.233 -2.353 -2.086 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.974 -3.068 -0.607 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.936 -3.335 0.372 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.856 0.403 0.701 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.036 1.006 -0.675 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.959 1.799 -0.870 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.129 0.647 -1.671 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.298 1.229 -2.994 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.061 -0.263 -1.431 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.909 -0.815 -0.154 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.878 -1.738 0.100 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.961 -2.104 -0.894 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.131 -1.552 -2.166 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.161 -0.642 -2.434 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.835 -0.443 0.915 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.790 0.792 1.646 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 10.599 0.414 3.000 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.366 1.024 5.907 0.00 0.00 +0.128 C ATOM 31 N LIG 1 11.618 1.010 5.194 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.458 1.314 5.673 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 11.809 0.808 3.853 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.949 0.921 3.401 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.723 0.470 -0.597 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 -1.356 -0.455 0.496 0.00 0.00 +0.082 C ATOM 37 C LIG 1 -1.799 0.399 1.701 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -3.203 0.045 2.193 0.00 0.00 +0.108 C ATOM 39 N LIG 1 -4.146 0.152 1.076 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.788 -0.538 -0.177 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -2.503 -1.338 -0.012 0.00 0.00 +0.055 C BRANCH 39 42 ATOM 42 C LIG 1 -5.497 0.418 1.298 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -6.312 0.869 0.241 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -7.644 1.144 0.494 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -8.695 1.621 -0.400 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -9.827 1.759 0.361 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -9.615 1.342 1.647 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -10.406 1.245 2.565 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.541 1.841 -1.586 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.201 0.986 1.744 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -7.453 0.547 2.813 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -6.096 0.274 2.578 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.123 2.064 -0.222 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -11.873 0.758 -0.503 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.325 -0.329 -0.672 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.237 0.879 -0.649 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.732 0.035 -0.903 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.000 2.015 -0.544 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.194 2.000 -0.830 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.281 3.286 -0.149 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.998 2.990 0.616 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 BRANCH 36 62 ATOM 62 O LIG 1 -0.312 -1.345 0.942 0.00 0.00 -0.387 OA ATOM 63 H LIG 1 0.182 -1.560 0.119 0.00 0.00 +0.210 HD ENDBRANCH 36 62 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11