REMARK Name = BDB011707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.544 1.028 -0.286 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.743 0.522 0.964 0.00 0.00 -0.247 NA ATOM 3 C LIG 1 -0.385 0.286 1.679 0.00 0.00 +0.144 A ATOM 4 C LIG 1 -1.657 0.507 1.165 0.00 0.00 +0.144 A ATOM 5 N LIG 1 -1.857 1.048 -0.068 0.00 0.00 -0.247 NA ATOM 6 C LIG 1 -0.726 1.313 -0.774 0.00 0.00 +0.144 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 4.225 1.848 0.939 0.00 0.00 +0.177 C ATOM 8 C LIG 1 5.446 1.001 1.232 0.00 0.00 +0.242 C ATOM 9 O LIG 1 6.439 1.554 1.729 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 5.432 -0.357 0.907 0.00 0.00 -0.264 N ATOM 11 C LIG 1 4.276 -1.114 0.435 0.00 0.00 +0.058 A ATOM 12 C LIG 1 3.178 -0.632 -0.341 0.00 0.00 +0.058 A ATOM 13 C LIG 1 2.216 -1.571 -0.806 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.232 -2.914 -0.451 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.237 -3.369 0.374 0.00 0.00 +0.002 A ATOM 16 N LIG 1 2.979 0.724 -0.783 0.00 0.00 -0.262 N ATOM 17 C LIG 1 1.734 1.268 -1.159 0.00 0.00 +0.271 C ATOM 18 O LIG 1 1.611 1.998 -2.144 0.00 0.00 -0.268 OA ATOM 19 C LIG 1 4.231 -2.485 0.796 0.00 0.00 +0.025 A ATOM 20 C LIG 1 3.997 1.715 -0.558 0.00 0.00 +0.146 C BRANCH 7 22 ATOM 21 C LIG 1 3.513 4.183 1.393 0.00 0.00 +0.230 C ATOM 22 N LIG 1 4.503 3.223 1.348 0.00 0.00 -0.301 N ATOM 23 H LIG 1 5.438 3.422 1.683 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 2.354 3.935 1.065 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 3.998 5.571 1.869 0.00 0.00 +0.137 C ATOM 26 C LIG 1 2.842 6.315 2.539 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 5.716 5.891 0.134 0.00 0.00 +0.101 C ATOM 28 N LIG 1 4.486 6.388 0.736 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 4.629 7.347 1.058 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 6.703 -1.075 1.209 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 7.309 -1.904 0.072 0.00 0.00 +0.020 A ATOM 32 C LIG 1 7.673 -1.313 -1.179 0.00 0.00 -0.010 A ATOM 33 C LIG 1 8.193 -2.144 -2.208 0.00 0.00 -0.016 A ATOM 34 C LIG 1 8.535 -1.605 -3.460 0.00 0.00 +0.023 A ATOM 35 C LIG 1 8.384 -0.245 -3.711 0.00 0.00 +0.018 A ATOM 36 C LIG 1 7.908 0.597 -2.719 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 8.836 0.464 -5.402 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 8.382 -3.509 -1.980 0.00 0.00 +0.012 A ATOM 39 C LIG 1 8.091 -4.070 -0.742 0.00 0.00 +0.046 A ATOM 40 C LIG 1 7.569 0.070 -1.471 0.00 0.00 +0.010 A ATOM 41 C LIG 1 7.582 -3.278 0.289 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 7.298 -3.770 1.541 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 7.909 -4.999 1.906 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 -2.821 0.063 1.972 0.00 0.00 +0.271 C ATOM 45 N LIG 1 -3.941 -0.542 1.364 0.00 0.00 -0.262 N ATOM 46 C LIG 1 -3.957 -1.089 0.046 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -5.051 -0.897 -0.827 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -4.961 -1.401 -2.137 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -3.834 -2.094 -2.578 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -2.779 -2.316 -1.710 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -6.258 -0.233 -0.433 0.00 0.00 -0.264 N ATOM 52 C LIG 1 -6.948 -0.567 0.729 0.00 0.00 +0.242 C ATOM 53 O LIG 1 -8.066 -0.116 0.995 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 -6.291 -1.540 1.709 0.00 0.00 +0.177 C ATOM 55 C LIG 1 -2.844 -1.823 -0.406 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -5.047 -0.847 2.270 0.00 0.00 +0.146 C ATOM 57 O LIG 1 -2.752 0.258 3.188 0.00 0.00 -0.268 OA BRANCH 54 58 ATOM 58 N LIG 1 -6.082 -2.871 1.145 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -6.579 -3.136 0.293 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -5.723 -3.950 1.920 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -5.385 -3.860 3.096 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -5.733 -5.291 1.157 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -4.412 -5.449 0.410 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -6.856 -5.314 0.182 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -6.688 -6.047 -0.506 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -8.125 -5.590 0.854 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 -6.809 0.821 -1.309 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 -5.981 2.106 -1.276 0.00 0.00 +0.020 A ATOM 69 C LIG 1 -6.137 3.069 -0.222 0.00 0.00 -0.010 A ATOM 70 C LIG 1 -5.267 4.190 -0.183 0.00 0.00 -0.016 A ATOM 71 C LIG 1 -5.368 5.150 0.837 0.00 0.00 +0.023 A ATOM 72 C LIG 1 -6.342 5.037 1.822 0.00 0.00 +0.018 A ATOM 73 C LIG 1 -7.221 3.968 1.806 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 -6.465 6.345 3.179 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 -4.301 4.354 -1.177 0.00 0.00 +0.012 A ATOM 76 C LIG 1 -4.183 3.443 -2.221 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -7.117 3.003 0.800 0.00 0.00 +0.010 A ATOM 78 C LIG 1 -5.012 2.325 -2.285 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 -4.974 1.416 -3.312 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 -3.921 1.542 -4.260 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 4 44 TORSDOF 14