REMARK Name = BDB037763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.337 1.337 -1.752 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.985 0.394 -0.774 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.889 -0.305 0.003 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.129 -1.291 0.697 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.850 -1.247 0.279 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 4.344 0.023 0.015 0.00 0.00 +0.084 C ATOM 7 C LIG 1 4.534 1.462 -0.510 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.734 -0.074 -0.399 0.00 0.00 -0.217 N ATOM 9 C LIG 1 3.690 1.743 -1.784 0.00 0.00 +0.242 C ATOM 10 O LIG 1 4.179 2.336 -2.751 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.634 -2.271 1.689 0.00 0.00 +0.268 C ATOM 12 N LIG 1 1.741 -3.027 2.441 0.00 0.00 -0.280 N ATOM 13 C LIG 1 0.272 -2.970 2.456 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.124 -4.210 3.273 0.00 0.00 +0.039 C ATOM 15 C LIG 1 1.039 -4.380 4.243 0.00 0.00 +0.022 C ATOM 16 C LIG 1 2.242 -4.006 3.390 0.00 0.00 +0.109 C ATOM 17 O LIG 1 3.846 -2.399 1.875 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -0.231 -1.737 3.106 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.606 -0.777 3.645 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 5.066 -1.055 -0.794 0.00 0.00 -0.037 A ATOM 21 C LIG 1 6.114 -1.765 -0.173 0.00 0.00 +0.007 A ATOM 22 C LIG 1 6.835 -2.741 -0.864 0.00 0.00 +0.038 A ATOM 23 C LIG 1 6.523 -3.009 -2.188 0.00 0.00 +0.123 A ATOM 24 F LIG 1 7.214 -3.943 -2.855 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.502 -2.324 -2.831 0.00 0.00 +0.038 A ATOM 26 C LIG 1 4.777 -1.350 -2.138 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -0.542 0.544 -0.480 0.00 0.00 +0.071 A ATOM 28 C LIG 1 -1.696 -0.253 -0.461 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -2.957 0.341 -0.536 0.00 0.00 +0.123 A ATOM 30 C LIG 1 -3.075 1.731 -0.552 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -1.929 2.529 -0.535 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.662 1.940 -0.500 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 -4.029 -0.507 -0.524 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.044 -0.208 -1.490 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -6.388 0.029 -0.800 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -6.842 -1.207 -0.010 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 -8.204 -1.167 0.544 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -8.403 -0.081 1.510 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -9.750 -0.243 2.220 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -10.878 -0.302 1.187 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -12.289 -0.332 1.802 0.00 0.00 +0.169 C ATOM 42 O LIG 1 -12.533 1.042 1.416 0.00 0.00 -0.379 OA ATOM 43 C LIG 1 -11.322 1.065 0.626 0.00 0.00 +0.169 C ATOM 44 C LIG 1 -10.621 -1.391 0.148 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -9.246 -1.182 -0.489 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 46 ATOM 46 N LIG 1 5.936 1.796 -0.766 0.00 0.00 -0.299 N ATOM 47 H LIG 1 6.328 1.448 -1.632 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 6.620 2.712 -0.002 0.00 0.00 +0.245 C ATOM 49 O LIG 1 6.177 3.171 1.046 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C LIG 1 7.965 3.128 -0.492 0.00 0.00 +0.037 A ATOM 51 C LIG 1 8.891 3.610 0.446 0.00 0.00 +0.025 A ATOM 52 C LIG 1 10.172 4.025 0.045 0.00 0.00 +0.056 A ATOM 53 C LIG 1 10.507 3.966 -1.317 0.00 0.00 +0.012 A ATOM 54 C LIG 1 9.583 3.503 -2.256 0.00 0.00 +0.001 A ATOM 55 C LIG 1 8.314 3.090 -1.848 0.00 0.00 +0.013 A BRANCH 52 56 ATOM 56 C LIG 1 11.150 4.566 1.059 0.00 0.00 +0.417 C ATOM 57 F LIG 1 10.924 5.876 1.348 0.00 0.00 -0.166 F ATOM 58 F LIG 1 12.447 4.493 0.645 0.00 0.00 -0.166 F ATOM 59 F LIG 1 11.105 3.903 2.248 0.00 0.00 -0.166 F ENDBRANCH 52 56 ENDBRANCH 48 50 ENDBRANCH 7 46 BRANCH 1 61 ATOM 60 C LIG 1 1.781 0.616 -4.066 0.00 0.00 +0.025 C ATOM 61 C LIG 1 1.537 1.622 -2.949 0.00 0.00 +0.112 C ENDBRANCH 1 61 TORSDOF 13