REMARK Name = BDB038059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.389 1.972 -1.897 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.308 1.074 -0.747 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.117 1.453 0.168 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.203 1.436 -0.501 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.084 1.870 -1.911 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.176 2.701 -2.258 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.930 2.488 -2.093 0.00 0.00 +0.147 A ATOM 8 C LIG 1 6.007 3.665 -2.827 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.496 4.420 -3.242 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.814 4.207 -3.235 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.615 3.668 -2.945 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.603 2.546 -2.209 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.731 1.952 -1.782 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.132 1.909 -1.609 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.934 2.252 -2.131 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.823 -2.025 1.256 0.00 0.00 +0.103 A ATOM 17 C LIG 1 9.787 -2.999 1.724 0.00 0.00 +0.264 A ATOM 18 O LIG 1 10.099 -3.962 2.423 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 8.461 -2.751 1.351 0.00 0.00 -0.311 N ATOM 20 C LIG 1 7.439 -3.695 1.781 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.085 -1.601 0.597 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.071 -0.695 0.197 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.727 0.448 -0.544 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.400 0.713 -0.919 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.425 -0.185 -0.490 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.758 -1.331 0.247 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.466 -0.941 0.548 0.00 0.00 +0.028 A BRANCH 16 31 ATOM 28 C LIG 1 15.514 -0.994 1.957 0.00 0.00 +0.111 C ATOM 29 C LIG 1 14.304 -1.826 1.863 0.00 0.00 +0.215 A ATOM 30 O LIG 1 13.136 -1.197 1.550 0.00 0.00 -0.420 OA ATOM 31 C LIG 1 12.203 -2.235 1.557 0.00 0.00 +0.254 A ATOM 32 N LIG 1 12.820 -3.375 1.842 0.00 0.00 -0.107 NA ATOM 33 N LIG 1 14.158 -3.115 2.038 0.00 0.00 -0.112 NA ENDBRANCH 16 31 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -1.343 1.979 0.291 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -1.468 3.517 0.153 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -1.149 1.719 1.820 0.00 0.00 +0.028 C BRANCH 34 37 ATOM 37 C LIG 1 -2.705 1.268 -0.095 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -3.292 1.556 -1.491 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.720 0.997 -1.601 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -4.815 -0.351 -1.024 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -3.550 -1.053 -0.823 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -2.668 -0.270 0.148 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.014 -0.784 -0.475 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.244 -0.331 -0.989 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.419 -0.785 -0.419 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.810 -0.472 -0.738 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.586 -1.205 0.120 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.818 -1.914 1.001 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -10.172 -2.625 1.921 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.156 0.332 -1.582 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.426 -1.665 0.641 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -7.258 -2.142 1.186 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -6.057 -1.695 0.616 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.040 -1.125 0.145 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.634 -2.530 0.080 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.418 -3.298 -0.857 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.379 -2.938 1.159 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.733 -3.884 1.109 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.434 -2.369 2.405 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -13.982 -2.951 3.338 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -12.757 -1.033 2.584 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.618 -0.277 1.275 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 4 34 TORSDOF 8