REMARK Name = BDB038286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.281 2.572 -1.098 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.169 2.874 -1.989 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.259 1.605 -2.728 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.706 0.490 -1.763 0.00 0.00 -0.012 C ATOM 5 C LIG 1 -2.221 0.518 -1.511 0.00 0.00 +0.091 C ATOM 6 N LIG 1 -2.488 -0.825 -0.980 0.00 0.00 -0.299 NA ATOM 7 C LIG 1 -1.680 -1.744 -1.797 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.558 -0.898 -2.405 0.00 0.00 +0.023 C ATOM 9 C LIG 1 0.077 0.561 -0.422 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.447 1.219 -0.588 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 4.585 3.820 -0.500 0.00 0.00 +0.147 A ATOM 12 C LIG 1 4.475 5.141 -0.913 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 5.774 6.266 -0.838 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 3.248 5.524 -1.390 0.00 0.00 +0.137 A ATOM 15 N LIG 1 2.188 4.698 -1.470 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.354 3.434 -1.049 0.00 0.00 +0.220 A ATOM 17 N LIG 1 3.528 2.984 -0.571 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 5.846 3.347 -0.051 0.00 0.00 -0.298 N ATOM 19 H LIG 1 6.310 4.062 0.501 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 9.844 -0.683 2.196 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.209 -1.933 1.638 0.00 0.00 +0.294 A ATOM 22 O LIG 1 9.846 -2.986 1.708 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 7.931 -1.839 1.075 0.00 0.00 -0.303 N ATOM 24 C LIG 1 7.358 -0.554 0.781 0.00 0.00 +0.053 A ATOM 25 C LIG 1 8.006 0.601 1.234 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.476 1.878 0.966 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.287 2.044 0.244 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.675 0.893 -0.245 0.00 0.00 +0.025 A ATOM 29 C LIG 1 6.192 -0.384 0.024 0.00 0.00 +0.028 A ATOM 30 C LIG 1 9.251 0.501 1.988 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 7.249 -3.082 0.649 0.00 0.00 +0.085 C ATOM 32 C LIG 1 7.218 -4.170 1.734 0.00 0.00 +0.030 C ATOM 33 C LIG 1 7.824 -3.622 -0.660 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 11.033 -0.885 2.875 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 11.814 0.233 3.268 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 13.591 0.520 -0.075 0.00 0.00 +0.128 C ATOM 37 N LIG 1 13.004 0.046 1.150 0.00 0.00 -0.316 N ATOM 38 H LIG 1 12.646 -0.905 1.181 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 12.518 0.922 2.099 0.00 0.00 +0.250 C ATOM 40 O LIG 1 12.656 2.141 2.043 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 -3.921 -1.180 -0.932 0.00 0.00 +0.060 C ATOM 42 C LIG 1 -4.158 -2.564 -0.309 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -5.632 -2.971 -0.421 0.00 0.00 +0.106 C ATOM 44 N LIG 1 -6.532 -1.820 -0.313 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -6.027 -0.686 0.466 0.00 0.00 +0.106 C ATOM 46 C LIG 1 -4.745 -0.127 -0.158 0.00 0.00 +0.038 C BRANCH 44 47 ATOM 47 C LIG 1 -7.514 -1.567 -1.257 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.774 -1.058 -0.938 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -9.410 -0.728 0.354 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.685 -0.304 0.078 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.927 -0.282 -1.263 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -11.928 0.078 -1.853 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.894 -0.797 1.454 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -9.729 -0.797 -1.915 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.513 -1.019 -3.259 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.273 -1.534 -3.617 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.299 -1.802 -2.632 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -11.602 0.267 1.052 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.110 1.663 1.449 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -10.374 2.357 0.750 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -11.605 2.152 2.637 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -11.299 3.081 2.895 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -12.378 1.496 3.563 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -12.728 2.051 4.601 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.826 0.097 3.205 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.820 -0.592 2.295 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 6 41 TORSDOF 10