REMARK Name = BDB043658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.711 0.893 -1.252 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.786 0.945 0.170 0.00 0.00 +0.224 C ATOM 3 N LIG 1 -2.148 0.722 -1.020 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -2.640 0.206 -1.745 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.241 1.459 1.145 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.244 0.494 0.245 0.00 0.00 +0.147 C BRANCH 6 10 ATOM 7 C LIG 1 -5.079 -4.233 1.327 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -4.620 -3.102 0.569 0.00 0.00 +0.183 A ATOM 9 N LIG 1 -4.758 -1.849 1.097 0.00 0.00 -0.282 N ATOM 10 C LIG 1 -4.283 -0.997 0.127 0.00 0.00 +0.150 A ATOM 11 N LIG 1 -3.850 -1.720 -0.895 0.00 0.00 -0.133 NA ATOM 12 C LIG 1 -5.304 -1.684 2.356 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -5.699 -2.784 3.033 0.00 0.00 +0.088 A ATOM 14 N LIG 1 -4.066 -3.049 -0.616 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -5.602 -4.071 2.515 0.00 0.00 -0.246 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.319 -2.628 4.365 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.688 -1.904 5.388 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -6.297 -1.765 6.639 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.540 -2.351 6.878 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.170 -3.084 5.874 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.560 -3.226 4.625 0.00 0.00 +0.010 A ENDBRANCH 13 16 BRANCH 7 22 ATOM 22 C LIG 1 -4.976 -5.624 0.737 0.00 0.00 +0.062 C BRANCH 22 24 ATOM 23 C LIG 1 -6.541 -5.278 -1.251 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -6.241 -6.100 0.002 0.00 0.00 -0.011 C ATOM 25 C LIG 1 -7.468 -6.152 0.914 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 7 22 ENDBRANCH 6 10 BRANCH 6 26 ATOM 26 C LIG 1 -5.213 1.237 -0.694 0.00 0.00 +0.057 C BRANCH 26 27 ATOM 27 C LIG 1 -5.054 1.077 -2.183 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -5.568 -0.025 -2.861 0.00 0.00 +0.114 A ATOM 29 N LIG 1 -5.434 -0.232 -4.191 0.00 0.00 -0.263 NA ATOM 30 C LIG 1 -4.748 0.697 -4.886 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -4.215 1.838 -4.316 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.383 2.034 -2.948 0.00 0.00 +0.006 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 -0.472 2.144 -2.127 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -0.942 3.491 -1.519 0.00 0.00 -0.012 C ATOM 35 C LIG 1 -0.812 4.581 -2.592 0.00 0.00 +0.007 C BRANCH 34 36 ATOM 36 C LIG 1 -0.144 3.853 -0.246 0.00 0.00 +0.007 C BRANCH 36 37 ATOM 37 C LIG 1 -0.539 5.178 0.441 0.00 0.00 -0.011 C ATOM 38 C LIG 1 0.289 5.382 1.718 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.038 6.751 2.356 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -1.350 7.319 2.062 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -2.385 6.215 1.907 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.042 5.252 0.766 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 43 ATOM 43 C LIG 1 -0.195 -0.426 -1.910 0.00 0.00 +0.143 C BRANCH 43 44 ATOM 44 O LIG 1 -1.029 -0.735 -3.046 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 -1.625 -1.464 -2.777 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 1.244 -0.397 -2.417 0.00 0.00 +0.129 C BRANCH 46 47 ATOM 47 C LIG 1 2.258 -0.216 -1.315 0.00 0.00 +0.216 C ATOM 48 N LIG 1 3.508 0.118 -1.788 0.00 0.00 -0.304 N ATOM 49 H LIG 1 3.698 -0.120 -2.757 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 2.005 -0.371 -0.126 0.00 0.00 -0.276 OA BRANCH 48 51 ATOM 51 C LIG 1 4.679 0.054 -0.911 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 5.325 -1.321 -1.178 0.00 0.00 +0.234 C ATOM 53 N LIG 1 5.925 -1.901 -0.086 0.00 0.00 -0.310 N ATOM 54 H LIG 1 5.963 -1.395 0.787 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 5.327 -1.828 -2.301 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 6.723 -3.100 -0.198 0.00 0.00 +0.139 C BRANCH 56 57 ATOM 57 C LIG 1 8.189 -2.752 -0.214 0.00 0.00 -0.030 A ATOM 58 C LIG 1 8.961 -2.831 0.956 0.00 0.00 +0.010 A ATOM 59 C LIG 1 10.316 -2.465 0.952 0.00 0.00 -0.033 A ATOM 60 C LIG 1 10.896 -2.021 -0.244 0.00 0.00 +0.005 A ATOM 61 C LIG 1 10.137 -1.935 -1.410 0.00 0.00 +0.001 A ATOM 62 C LIG 1 8.791 -2.295 -1.394 0.00 0.00 +0.005 A BRANCH 59 63 ATOM 63 C LIG 1 11.147 -2.589 2.202 0.00 0.00 +0.113 C BRANCH 63 64 ATOM 64 N LIG 1 11.713 -3.925 2.332 0.00 0.00 -0.326 NA ATOM 65 H LIG 1 10.955 -4.606 2.335 0.00 0.00 +0.119 HD ATOM 66 H LIG 1 12.257 -4.131 1.495 0.00 0.00 +0.119 HD ENDBRANCH 63 64 ENDBRANCH 59 63 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 67 ATOM 67 C LIG 1 5.647 1.193 -1.265 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C LIG 1 6.877 1.336 -0.346 0.00 0.00 -0.015 C ATOM 69 C LIG 1 6.494 1.656 1.099 0.00 0.00 +0.007 C ATOM 70 C LIG 1 7.799 2.433 -0.889 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 24