REMARK Name = BDB011803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.937 -2.187 1.639 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -3.285 -2.187 0.958 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -3.468 -2.922 -0.022 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -4.264 -1.315 1.433 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -4.167 -0.513 2.646 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -2.999 0.117 3.184 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -3.184 0.990 4.289 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -4.406 1.173 4.934 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -5.503 0.475 4.489 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.642 0.012 2.669 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -0.516 0.324 3.469 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.491 0.410 4.695 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -5.376 -0.349 3.372 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.420 -0.768 1.461 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.772 0.581 2.783 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.899 -0.153 3.156 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.112 0.050 2.491 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.206 0.997 1.466 0.00 0.00 +0.036 A ATOM 19 C LIG 1 2.076 1.754 1.125 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.859 1.548 1.778 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 4.385 1.251 0.751 0.00 0.00 -0.251 N ATOM 22 H LIG 1 4.377 1.980 0.049 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 5.585 0.600 0.822 0.00 0.00 +0.405 C ATOM 24 O LIG 1 5.877 -0.371 1.502 0.00 0.00 -0.226 OA BRANCH 23 25 ATOM 25 O LIG 1 6.429 1.219 -0.040 0.00 0.00 -0.449 OA BRANCH 25 26 ATOM 26 C LIG 1 7.710 0.600 -0.279 0.00 0.00 +0.246 C BRANCH 26 27 ATOM 27 C LIG 1 7.859 0.234 -1.764 0.00 0.00 +0.088 C ATOM 28 C LIG 1 6.811 -0.761 -2.255 0.00 0.00 -0.029 A ATOM 29 C LIG 1 6.094 -0.216 -3.344 0.00 0.00 -0.014 A ATOM 30 C LIG 1 5.087 -0.944 -3.959 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.804 -2.226 -3.474 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.515 -2.759 -2.386 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.592 1.116 -3.616 0.00 0.00 -0.014 A ATOM 34 C LIG 1 6.196 2.049 -4.560 0.00 0.00 +0.009 A ATOM 35 C LIG 1 6.851 3.285 -4.592 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.888 3.574 -3.687 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.290 2.634 -2.736 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.534 -2.031 -1.770 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.632 1.413 -2.706 0.00 0.00 -0.029 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 41 ATOM 40 C LIG 1 -0.161 -3.937 1.663 0.00 0.00 +0.230 C ATOM 41 N LIG 1 -1.063 -3.158 0.977 0.00 0.00 -0.301 N ATOM 42 H LIG 1 -1.180 -3.315 -0.022 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -0.018 -3.874 2.878 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 0.633 -4.898 0.753 0.00 0.00 +0.137 C ATOM 45 C LIG 1 1.419 -5.932 1.559 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 46 C LIG 1 2.473 -3.291 0.421 0.00 0.00 +0.101 C ATOM 47 N LIG 1 1.462 -4.137 -0.222 0.00 0.00 -0.309 NA ATOM 48 H LIG 1 1.948 -4.809 -0.810 0.00 0.00 +0.122 HD ENDBRANCH 44 47 ENDBRANCH 40 44 ENDBRANCH 1 41 BRANCH 4 49 ATOM 49 C LIG 1 -5.550 -1.346 0.679 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 -6.084 0.020 0.235 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -5.334 0.862 -0.649 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -5.836 2.151 -0.960 0.00 0.00 -0.017 A ATOM 53 C LIG 1 -5.112 3.022 -1.797 0.00 0.00 +0.023 A ATOM 54 C LIG 1 -3.894 2.633 -2.367 0.00 0.00 +0.060 A ATOM 55 C LIG 1 -3.397 1.360 -2.093 0.00 0.00 +0.015 A ATOM 56 C LIG 1 -7.066 2.563 -0.442 0.00 0.00 +0.012 A ATOM 57 C LIG 1 -7.826 1.718 0.363 0.00 0.00 +0.046 A ATOM 58 C LIG 1 -4.113 0.492 -1.260 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -7.352 0.451 0.699 0.00 0.00 +0.125 A BRANCH 54 60 ATOM 60 C LIG 1 -3.101 3.522 -3.259 0.00 0.00 +0.339 C ATOM 61 O LIG 1 -1.980 3.244 -3.656 0.00 0.00 -0.245 OA BRANCH 60 62 ATOM 62 O LIG 1 -3.808 4.639 -3.567 0.00 0.00 -0.464 OA ATOM 63 C LIG 1 -3.146 5.518 -4.477 0.00 0.00 +0.280 C ENDBRANCH 60 62 ENDBRANCH 54 60 BRANCH 59 64 ATOM 64 O LIG 1 -8.072 -0.446 1.450 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -9.167 0.065 2.206 0.00 0.00 +0.277 C ENDBRANCH 59 64 ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13