REMARK Name = BDB038260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.187 1.145 1.008 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.764 1.474 1.043 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.005 0.726 -0.045 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.282 -0.784 -0.036 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.795 -1.071 0.075 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.669 0.183 0.031 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.258 2.860 1.713 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.826 3.920 2.496 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.887 5.093 3.170 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.477 3.982 2.738 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.593 3.086 2.259 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.069 2.090 1.497 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.378 1.966 1.215 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.644 2.744 1.415 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.189 3.021 2.226 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.499 -0.546 -0.306 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.869 -1.252 -1.483 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.592 -1.964 -2.185 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.499 -1.073 -1.718 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.745 -0.100 -0.975 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.362 0.570 0.089 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.652 1.506 0.866 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.307 1.794 0.614 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.717 1.174 -0.485 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.418 0.241 -1.264 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.759 0.307 0.416 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.866 -1.860 -2.801 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.077 -3.375 -2.655 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.289 -1.363 -4.185 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.829 -0.856 -0.078 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.523 -0.216 0.981 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.787 2.731 -1.072 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.360 1.441 -0.597 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -14.394 0.644 -1.225 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.894 1.237 0.682 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -13.801 2.122 1.528 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.468 -1.532 1.092 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.921 -1.346 1.072 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 2.587 -1.900 -0.108 0.00 0.00 +0.091 C ATOM 40 C LIG 1 4.065 -1.866 0.305 0.00 0.00 -0.013 C ATOM 41 C LIG 1 4.633 -0.422 0.276 0.00 0.00 +0.027 C ATOM 42 C LIG 1 6.098 -0.332 -0.167 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.869 -1.482 0.316 0.00 0.00 -0.330 N ATOM 44 C LIG 1 6.381 -2.811 -0.103 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.928 -2.771 -0.579 0.00 0.00 +0.027 C ATOM 46 C LIG 1 3.967 -2.375 1.757 0.00 0.00 +0.023 C ATOM 47 C LIG 1 2.575 -1.959 2.236 0.00 0.00 +0.085 C BRANCH 43 48 ATOM 48 C LIG 1 8.264 -1.377 0.443 0.00 0.00 +0.030 A ATOM 49 C LIG 1 8.992 -0.283 -0.057 0.00 0.00 +0.037 A ATOM 50 C LIG 1 10.364 -0.254 0.130 0.00 0.00 +0.051 A ATOM 51 C LIG 1 11.350 0.742 -0.286 0.00 0.00 +0.255 C ATOM 52 N LIG 1 12.563 0.312 0.182 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.457 -0.905 0.799 0.00 0.00 +0.254 C ATOM 54 O LIG 1 13.334 -1.592 1.286 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 11.087 1.734 -0.936 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 11.041 -1.258 0.788 0.00 0.00 +0.050 A ATOM 57 C LIG 1 10.383 -2.349 1.305 0.00 0.00 +0.015 A ATOM 58 C LIG 1 8.992 -2.392 1.131 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 13.840 0.947 -0.097 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.235 0.694 -1.556 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.792 -0.224 -2.245 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 15.199 1.538 -2.063 0.00 0.00 -0.255 N ATOM 63 H LIG 1 15.468 1.371 -3.023 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 15.688 2.691 -1.502 0.00 0.00 +0.219 C ATOM 65 O LIG 1 16.468 3.408 -2.119 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 15.261 2.989 -0.083 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.871 2.444 0.206 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11