REMARK Name = BDB042369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.382 -0.725 2.628 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.025 -0.994 2.879 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.015 -0.261 2.253 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.328 0.761 1.345 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.680 1.039 1.108 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.692 0.316 1.747 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.721 1.591 0.638 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.075 1.125 0.827 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.548 1.299 1.705 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.851 0.611 -0.187 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -2.445 0.425 -1.333 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.258 0.202 0.278 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.626 0.951 1.455 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.941 0.568 1.887 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.978 0.811 0.787 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.645 0.057 -0.438 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.270 0.407 -0.865 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -7.645 0.284 -1.502 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.326 -1.018 -2.030 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.008 -1.798 -0.955 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.027 -3.242 -1.253 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -8.944 -3.667 -2.746 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.281 -3.466 -3.457 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -7.909 -2.990 -3.537 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -7.176 -3.656 -3.782 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.292 -1.877 -2.800 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.331 -1.243 -0.615 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.918 -1.810 0.687 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.219 -1.460 1.033 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.127 -0.553 0.537 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.268 -0.582 1.242 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.303 0.268 0.985 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.156 0.233 1.524 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.253 1.233 0.003 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -13.990 1.279 -0.811 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -16.196 1.989 -0.201 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.265 -1.617 2.327 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.243 -2.760 2.009 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.569 -1.039 3.710 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.009 0.388 -0.546 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.799 -2.097 2.232 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.275 -2.570 1.425 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -13.919 2.276 -1.937 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 C LIG 1 -13.845 3.729 -1.504 0.00 0.00 -0.006 A ATOM 45 C LIG 1 -14.898 4.637 -1.755 0.00 0.00 +0.047 A ATOM 46 CL LIG 1 -16.324 4.191 -2.637 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 -14.828 5.973 -1.337 0.00 0.00 +0.040 A ATOM 48 C LIG 1 -13.698 6.427 -0.668 0.00 0.00 +0.044 A ATOM 49 CL LIG 1 -13.603 8.070 -0.156 0.00 0.00 -0.083 Cl ATOM 50 C LIG 1 -12.629 5.572 -0.438 0.00 0.00 +0.040 A ATOM 51 C LIG 1 -12.699 4.237 -0.855 0.00 0.00 +0.047 A ATOM 52 CL LIG 1 -11.280 3.284 -0.587 0.00 0.00 -0.083 Cl ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 3.435 -1.523 3.357 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 4.626 -2.965 1.740 0.00 0.00 +0.243 C ATOM 55 N LIG 1 4.587 -1.838 2.541 0.00 0.00 -0.309 N ATOM 56 H LIG 1 5.341 -1.168 2.510 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 3.719 -3.795 1.729 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 7.083 -2.050 -1.091 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 5.894 -1.999 -0.208 0.00 0.00 +0.125 C ATOM 60 C LIG 1 5.906 -3.090 0.886 0.00 0.00 +0.217 C ATOM 61 O LIG 1 6.016 -4.388 0.297 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 7.211 -4.474 -0.485 0.00 0.00 +0.176 C ATOM 63 C LIG 1 7.211 -3.433 -1.612 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 6.994 -1.081 -2.210 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 8.171 3.938 -0.179 0.00 0.00 +0.025 C ATOM 66 C LIG 1 7.323 2.674 -0.019 0.00 0.00 +0.065 C ATOM 67 N LIG 1 6.320 2.614 -1.103 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 6.713 3.047 -1.939 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 6.013 1.208 -1.431 0.00 0.00 +0.101 C ATOM 70 C LIG 1 7.271 0.436 -1.922 0.00 0.00 +0.085 C ATOM 71 N LIG 1 8.491 0.621 -1.090 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 8.209 1.400 0.128 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 9.615 1.150 -1.888 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 10.938 1.186 -1.104 0.00 0.00 +0.234 C ATOM 75 N LIG 1 11.501 -0.038 -0.758 0.00 0.00 -0.268 N ATOM 76 C LIG 1 12.688 -0.239 -0.091 0.00 0.00 +0.057 A ATOM 77 C LIG 1 12.969 -1.542 0.024 0.00 0.00 +0.048 A ATOM 78 N LIG 1 14.103 -1.979 0.644 0.00 0.00 -0.324 N ATOM 79 H LIG 1 14.321 -2.967 0.701 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 15.031 -1.122 1.188 0.00 0.00 +0.253 A ATOM 81 C LIG 1 14.713 0.354 1.109 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.062 -1.543 1.710 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 11.925 -2.428 -0.587 0.00 0.00 +0.023 C ATOM 84 C LIG 1 12.473 -3.191 -1.798 0.00 0.00 +0.019 C ATOM 85 C LIG 1 11.321 -3.400 0.429 0.00 0.00 +0.019 C ATOM 86 C LIG 1 13.585 0.739 0.470 0.00 0.00 +0.034 A ATOM 87 C LIG 1 10.889 -1.358 -1.036 0.00 0.00 +0.126 C ATOM 88 O LIG 1 11.456 2.279 -0.862 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 15.732 1.232 1.792 0.00 0.00 +0.078 C BRANCH 89 90 ATOM 90 C LIG 1 15.484 2.729 1.732 0.00 0.00 -0.006 A ATOM 91 C LIG 1 14.694 3.383 2.700 0.00 0.00 +0.047 A ATOM 92 CL LIG 1 13.926 2.531 3.986 0.00 0.00 -0.083 Cl ATOM 93 C LIG 1 14.495 4.765 2.649 0.00 0.00 +0.040 A ATOM 94 C LIG 1 15.077 5.516 1.633 0.00 0.00 +0.044 A ATOM 95 CL LIG 1 14.842 7.219 1.587 0.00 0.00 -0.083 Cl ATOM 96 C LIG 1 15.828 4.894 0.643 0.00 0.00 +0.040 A ATOM 97 C LIG 1 16.022 3.509 0.687 0.00 0.00 +0.047 A ATOM 98 CL LIG 1 16.955 2.806 -0.596 0.00 0.00 -0.083 Cl ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 18