REMARK Name = BDB049475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.281 -0.311 -1.456 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -0.770 -0.686 -2.858 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.821 -1.308 -3.806 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -3.156 -0.584 -3.985 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.085 0.902 -3.667 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.265 1.707 -4.219 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -5.309 1.667 -3.111 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -4.482 1.629 -1.827 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -3.176 1.121 -2.236 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.212 0.905 -1.284 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -2.281 1.488 -0.194 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.349 -2.175 0.188 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -1.971 -1.417 -0.789 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.993 -1.396 -0.811 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -0.140 -2.089 0.399 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.324 -3.118 0.947 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -1.640 -4.311 1.492 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -2.338 -5.014 1.730 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -0.817 -4.058 2.667 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -4.327 -3.134 2.535 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -3.183 -2.318 1.946 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -5.128 0.632 -0.834 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -6.109 1.186 -0.044 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -6.192 2.194 0.000 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.814 -0.559 -0.787 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.742 0.440 1.037 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.399 1.079 2.384 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -5.044 1.278 2.716 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.674 1.846 3.937 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.650 2.219 4.856 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.995 2.019 4.555 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.367 1.451 3.333 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -8.227 0.269 0.733 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -9.032 1.347 0.322 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -10.395 1.167 0.078 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -10.975 -0.090 0.241 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -10.193 -1.168 0.650 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.829 -0.991 0.895 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 0.405 -1.692 -2.777 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 1.475 -1.276 -1.901 0.00 0.00 -0.315 N ATOM 41 H LIG 1 1.382 -1.541 -0.918 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.472 -0.414 -2.296 0.00 0.00 +0.215 C ATOM 43 O LIG 1 2.538 0.061 -3.424 0.00 0.00 -0.276 OA BRANCH 42 44 ATOM 44 C LIG 1 3.448 -0.098 -1.187 0.00 0.00 +0.114 C BRANCH 44 45 ATOM 45 C LIG 1 4.676 0.624 -1.714 0.00 0.00 +0.113 C BRANCH 45 46 ATOM 46 N LIG 1 5.606 0.935 -0.644 0.00 0.00 -0.314 N ATOM 47 H LIG 1 5.603 0.316 0.170 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 6.817 1.538 -0.921 0.00 0.00 +0.227 C ATOM 49 O LIG 1 7.136 1.936 -2.039 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 7.761 1.626 0.287 0.00 0.00 +0.181 C BRANCH 50 51 ATOM 51 N LIG 1 8.793 0.563 0.317 0.00 0.00 -0.283 NA BRANCH 51 52 ATOM 52 C LIG 1 8.225 -0.797 0.375 0.00 0.00 +0.140 C BRANCH 52 53 ATOM 53 C LIG 1 7.362 -1.049 1.601 0.00 0.00 +0.055 A ATOM 54 N LIG 1 6.010 -1.048 1.429 0.00 0.00 -0.259 NA ATOM 55 C LIG 1 5.251 -1.247 2.532 0.00 0.00 +0.111 A ATOM 56 C LIG 1 5.767 -1.420 3.805 0.00 0.00 +0.020 A ATOM 57 C LIG 1 7.147 -1.393 3.966 0.00 0.00 +0.003 A ATOM 58 C LIG 1 7.959 -1.210 2.850 0.00 0.00 +0.024 A ENDBRANCH 52 53 ENDBRANCH 51 52 BRANCH 51 59 ATOM 59 C LIG 1 9.754 0.662 -0.802 0.00 0.00 +0.140 C BRANCH 59 60 ATOM 60 C LIG 1 10.620 1.914 -0.784 0.00 0.00 +0.055 A ATOM 61 N LIG 1 11.619 1.976 0.137 0.00 0.00 -0.259 NA ATOM 62 C LIG 1 12.371 3.098 0.162 0.00 0.00 +0.111 A ATOM 63 C LIG 1 12.185 4.171 -0.692 0.00 0.00 +0.020 A ATOM 64 C LIG 1 11.168 4.091 -1.635 0.00 0.00 +0.003 A ATOM 65 C LIG 1 10.376 2.949 -1.687 0.00 0.00 +0.024 A ENDBRANCH 59 60 ENDBRANCH 51 59 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 19