REMARK Name = BDB056981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 -1.605 -2.206 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.581 -0.191 -1.737 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -0.617 0.227 -2.392 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.995 1.570 -2.068 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -1.737 1.666 -0.732 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -3.025 1.061 -0.868 0.00 0.00 -0.375 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.722 0.886 0.367 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 -4.089 2.199 1.071 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 -4.787 3.132 0.241 0.00 0.00 -0.376 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.118 2.731 -0.085 0.00 0.00 +0.178 C BRANCH 10 11 ATOM 11 C LIG 1 -6.210 2.330 -1.560 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 N LIG 1 -7.573 2.071 -1.986 0.00 0.00 -0.313 N ATOM 13 H LIG 1 -8.124 2.870 -2.283 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -8.247 0.946 -1.569 0.00 0.00 +0.216 C ATOM 15 O LIG 1 -7.728 0.053 -0.904 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.685 0.878 -2.030 0.00 0.00 +0.130 C BRANCH 16 17 ATOM 17 C LIG 1 -10.594 0.481 -0.863 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -10.727 1.600 0.126 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -11.418 1.439 1.316 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -11.168 2.620 2.006 0.00 0.00 +0.135 A ATOM 21 N LIG 1 -10.428 3.418 1.260 0.00 0.00 -0.134 NA ATOM 22 C LIG 1 -11.706 2.995 3.335 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -12.130 0.280 1.644 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -12.326 -0.170 3.257 0.00 0.00 -0.075 S ATOM 25 C LIG 1 -13.009 -1.671 2.827 0.00 0.00 -0.008 A ATOM 26 C LIG 1 -13.108 -1.825 1.451 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -13.600 -3.078 0.790 0.00 0.00 +0.045 C ATOM 28 C LIG 1 -13.391 -2.638 3.902 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -12.683 -0.621 0.749 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -12.837 -0.351 -0.690 0.00 0.00 +0.076 C ATOM 31 N LIG 1 -10.162 2.787 0.082 0.00 0.00 -0.132 NA ATOM 32 N LIG 1 -11.907 0.155 -1.426 0.00 0.00 -0.271 NA BRANCH 30 33 ATOM 33 C LIG 1 -14.160 -0.633 -1.332 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -14.193 -1.013 -2.683 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -15.414 -1.261 -3.315 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -16.604 -1.117 -2.601 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -18.110 -1.412 -3.378 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -16.584 -0.726 -1.262 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -15.364 -0.478 -0.627 0.00 0.00 +0.011 A ENDBRANCH 30 33 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 O LIG 1 2.150 -2.106 -1.653 0.00 0.00 -0.368 OA BRANCH 40 41 ATOM 41 C LIG 1 3.308 -1.481 -2.192 0.00 0.00 +0.255 C BRANCH 41 44 ATOM 42 N LIG 1 4.741 -1.274 -0.218 0.00 0.00 -0.302 N ATOM 43 H LIG 1 5.021 -2.216 -0.466 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 3.992 -0.589 -1.155 0.00 0.00 +0.239 C ATOM 45 O LIG 1 3.881 0.633 -1.161 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 C LIG 1 5.612 -0.545 0.705 0.00 0.00 +0.164 C BRANCH 46 49 ATOM 47 C LIG 1 8.896 1.206 -0.435 0.00 0.00 +0.164 C ATOM 48 N LIG 1 7.576 0.931 0.155 0.00 0.00 -0.286 N ATOM 49 C LIG 1 6.939 -0.276 -0.059 0.00 0.00 +0.237 C ATOM 50 O LIG 1 7.450 -1.155 -0.765 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 6.872 2.182 0.433 0.00 0.00 +0.140 C ATOM 52 C LIG 1 7.712 3.274 -0.237 0.00 0.00 +0.134 C ATOM 53 C LIG 1 9.118 2.707 -0.199 0.00 0.00 +0.065 C BRANCH 47 56 ATOM 54 N LIG 1 10.110 -0.910 -0.258 0.00 0.00 -0.310 N ATOM 55 H LIG 1 9.274 -1.263 -0.727 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 9.996 0.370 0.251 0.00 0.00 +0.234 C ATOM 57 O LIG 1 10.662 0.778 1.201 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 C LIG 1 10.971 -1.888 0.364 0.00 0.00 +0.139 C BRANCH 58 62 ATOM 59 C LIG 1 15.129 -1.516 -0.817 0.00 0.00 -0.010 A ATOM 60 C LIG 1 14.767 -1.567 0.536 0.00 0.00 +0.009 A ATOM 61 C LIG 1 13.425 -1.677 0.913 0.00 0.00 +0.006 A ATOM 62 C LIG 1 12.414 -1.741 -0.055 0.00 0.00 -0.030 A ATOM 63 C LIG 1 12.774 -1.703 -1.409 0.00 0.00 +0.006 A ATOM 64 C LIG 1 14.118 -1.584 -1.786 0.00 0.00 +0.009 A BRANCH 59 67 ATOM 65 C LIG 1 17.306 0.695 0.135 0.00 0.00 +0.067 C ATOM 66 C LIG 1 17.497 -0.459 -0.787 0.00 0.00 +0.053 A ATOM 67 C LIG 1 16.539 -1.381 -1.195 0.00 0.00 +0.042 A ATOM 68 S LIG 1 17.255 -2.507 -2.284 0.00 0.00 -0.075 S ATOM 69 C LIG 1 18.754 -1.702 -2.113 0.00 0.00 +0.156 A ATOM 70 N LIG 1 18.766 -0.658 -1.314 0.00 0.00 -0.252 NA ENDBRANCH 59 67 ENDBRANCH 58 62 ENDBRANCH 54 58 ENDBRANCH 47 56 BRANCH 52 71 ATOM 71 O LIG 1 7.307 3.446 -1.594 0.00 0.00 -0.390 OA ATOM 72 H LIG 1 7.818 4.187 -1.964 0.00 0.00 +0.210 HD ENDBRANCH 52 71 ENDBRANCH 46 49 BRANCH 46 73 ATOM 73 C LIG 1 5.832 -1.318 2.047 0.00 0.00 -0.011 C ATOM 74 C LIG 1 4.471 -1.507 2.752 0.00 0.00 +0.013 C ATOM 75 C LIG 1 6.467 -2.707 1.843 0.00 0.00 +0.013 C ATOM 76 C LIG 1 6.742 -0.510 2.994 0.00 0.00 +0.013 C ENDBRANCH 46 73 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 25