REMARK Name = BDB062405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 1.306 0.800 0.00 0.00 +0.124 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.469 -0.320 1.034 0.00 0.00 -0.303 N ATOM 3 H LIG 1 2.065 -0.724 0.196 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.090 0.982 1.321 0.00 0.00 +0.216 C ATOM 5 O LIG 1 2.801 1.770 1.939 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 3.813 -0.782 1.391 0.00 0.00 +0.164 C BRANCH 6 9 ATOM 7 C LIG 1 6.819 1.113 -0.154 0.00 0.00 +0.164 C ATOM 8 N LIG 1 5.910 0.483 0.807 0.00 0.00 -0.286 N ATOM 9 C LIG 1 4.781 -0.165 0.349 0.00 0.00 +0.237 C ATOM 10 O LIG 1 4.533 -0.242 -0.859 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 6.137 1.018 2.140 0.00 0.00 +0.140 C ATOM 12 C LIG 1 6.728 2.401 1.868 0.00 0.00 +0.134 C ATOM 13 C LIG 1 7.616 2.146 0.661 0.00 0.00 +0.065 C BRANCH 7 16 ATOM 14 N LIG 1 8.608 0.642 -1.749 0.00 0.00 -0.310 N ATOM 15 H LIG 1 8.539 1.629 -1.967 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.779 0.091 -0.791 0.00 0.00 +0.234 C ATOM 17 O LIG 1 7.833 -1.093 -0.463 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 9.594 -0.148 -2.446 0.00 0.00 +0.139 C BRANCH 18 22 ATOM 19 C LIG 1 13.293 -0.582 -0.231 0.00 0.00 -0.010 A ATOM 20 C LIG 1 12.467 -1.689 -0.470 0.00 0.00 +0.009 A ATOM 21 C LIG 1 11.271 -1.538 -1.180 0.00 0.00 +0.006 A ATOM 22 C LIG 1 10.877 -0.282 -1.663 0.00 0.00 -0.030 A ATOM 23 C LIG 1 11.704 0.827 -1.421 0.00 0.00 +0.006 A ATOM 24 C LIG 1 12.900 0.676 -0.708 0.00 0.00 +0.009 A BRANCH 19 27 ATOM 25 C LIG 1 16.262 -0.034 -1.345 0.00 0.00 +0.067 C ATOM 26 C LIG 1 15.861 -0.497 0.009 0.00 0.00 +0.053 A ATOM 27 C LIG 1 14.570 -0.736 0.461 0.00 0.00 +0.042 A ATOM 28 S LIG 1 14.619 -1.266 2.093 0.00 0.00 -0.075 S ATOM 29 C LIG 1 16.326 -1.134 2.071 0.00 0.00 +0.156 A ATOM 30 N LIG 1 16.861 -0.731 0.943 0.00 0.00 -0.252 NA ENDBRANCH 19 27 ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 7 16 BRANCH 12 31 ATOM 31 O LIG 1 5.720 3.346 1.497 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 4.863 3.064 1.877 0.00 0.00 +0.210 HD ENDBRANCH 12 31 ENDBRANCH 6 9 BRANCH 6 33 ATOM 33 C LIG 1 3.916 -2.337 1.486 0.00 0.00 -0.011 C ATOM 34 C LIG 1 2.899 -2.851 2.528 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.324 -2.734 1.970 0.00 0.00 +0.013 C ATOM 36 C LIG 1 3.638 -3.047 0.147 0.00 0.00 +0.013 C ENDBRANCH 6 33 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 37 ATOM 37 C LIG 1 0.304 2.754 1.041 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 O LIG 1 -1.116 2.892 1.131 0.00 0.00 -0.377 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.796 3.149 -0.100 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 -2.015 1.902 -0.966 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 -2.407 0.745 -0.221 0.00 0.00 -0.374 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.741 0.816 0.284 0.00 0.00 +0.201 C BRANCH 42 43 ATOM 43 C LIG 1 -3.985 -0.376 1.210 0.00 0.00 +0.257 C BRANCH 43 44 ATOM 44 O LIG 1 -5.312 -0.379 1.732 0.00 0.00 -0.489 OA BRANCH 44 45 ATOM 45 C LIG 1 -6.336 -0.853 0.953 0.00 0.00 +0.125 A ATOM 46 C LIG 1 -7.633 -0.571 1.419 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -8.736 -1.094 0.714 0.00 0.00 +0.018 A ATOM 48 C LIG 1 -8.581 -1.821 -0.470 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -7.286 -2.066 -0.932 0.00 0.00 +0.013 A ATOM 50 C LIG 1 -6.173 -1.594 -0.223 0.00 0.00 +0.046 A BRANCH 48 51 ATOM 51 C LIG 1 -9.767 -2.280 -1.173 0.00 0.00 +0.089 A ATOM 52 N LIG 1 -11.027 -2.317 -0.574 0.00 0.00 -0.232 NA ATOM 53 C LIG 1 -11.818 -2.745 -1.524 0.00 0.00 +0.110 A ATOM 54 C LIG 1 -13.258 -3.016 -1.684 0.00 0.00 +0.076 C ATOM 55 C LIG 1 -13.296 -3.727 -3.060 0.00 0.00 +0.029 C ATOM 56 C LIG 1 -11.986 -3.357 -3.780 0.00 0.00 +0.123 C ATOM 57 N LIG 1 -11.138 -2.953 -2.682 0.00 0.00 -0.334 N ATOM 58 C LIG 1 -9.833 -2.689 -2.500 0.00 0.00 +0.115 A ENDBRANCH 48 51 BRANCH 46 59 ATOM 59 C LIG 1 -7.840 0.255 2.673 0.00 0.00 +0.143 C BRANCH 59 60 ATOM 60 N LIG 1 -9.113 0.954 2.684 0.00 0.00 -0.311 N ATOM 61 H LIG 1 -9.927 0.415 2.950 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -9.278 2.141 2.001 0.00 0.00 +0.218 C ATOM 63 O LIG 1 -8.344 2.797 1.547 0.00 0.00 -0.275 OA BRANCH 62 64 ATOM 64 C LIG 1 -10.729 2.574 1.862 0.00 0.00 +0.131 C BRANCH 64 65 ATOM 65 C LIG 1 -11.114 2.879 0.433 0.00 0.00 -0.037 A ATOM 66 C LIG 1 -11.402 1.843 -0.470 0.00 0.00 +0.025 A ATOM 67 C LIG 1 -11.749 2.132 -1.796 0.00 0.00 +0.060 A ATOM 68 CL LIG 1 -12.117 0.805 -2.847 0.00 0.00 -0.082 Cl ATOM 69 C LIG 1 -11.803 3.460 -2.232 0.00 0.00 +0.059 A ATOM 70 CL LIG 1 -12.232 3.894 -3.850 0.00 0.00 -0.082 Cl ATOM 71 C LIG 1 -11.508 4.495 -1.340 0.00 0.00 +0.022 A ATOM 72 C LIG 1 -11.165 4.206 -0.017 0.00 0.00 +0.005 A ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 59 60 ENDBRANCH 46 59 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 23