REMARK Name = BDB063618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.735 -0.478 1.057 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.509 0.064 0.672 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.666 -0.096 1.332 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 0.641 -0.828 2.471 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -0.521 -1.423 2.946 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.711 -1.236 2.237 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.655 0.286 -1.712 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.426 0.090 -1.025 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.220 0.146 -1.752 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -3.000 -0.044 -1.086 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.978 -0.274 0.288 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -4.124 -0.332 1.006 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.252 0.387 -3.135 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.461 0.571 -3.803 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.299 -0.159 0.349 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.657 0.521 -3.095 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -9.923 4.602 -3.198 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.727 4.214 -1.983 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.139 3.341 -1.082 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.806 2.731 -1.253 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.870 1.298 -0.845 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.940 0.245 -1.022 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -8.391 -0.888 -0.465 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -9.614 -0.585 0.023 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.930 0.729 -0.165 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -11.167 1.468 0.213 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.872 2.982 0.148 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -11.860 4.669 -1.826 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -10.377 -1.661 0.641 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -11.755 -1.880 0.010 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -12.452 -3.038 0.707 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -12.549 -2.778 2.106 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -11.271 -2.685 2.735 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -10.476 -1.520 2.163 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 1.921 -1.055 3.218 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.033 -0.259 3.057 0.00 0.00 -0.310 N ATOM 37 H LIG 1 3.795 -0.557 3.652 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 1.999 -1.994 4.014 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 3.185 1.024 2.397 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 4.266 1.018 1.313 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 4.030 0.019 0.172 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 4.680 -1.354 0.393 0.00 0.00 +0.002 C BRANCH 42 43 ATOM 43 C LIG 1 6.199 -1.356 0.183 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 6.586 -1.418 -1.297 0.00 0.00 +0.101 C BRANCH 44 45 ATOM 45 N LIG 1 7.991 -1.071 -1.490 0.00 0.00 -0.343 N ATOM 46 H LIG 1 8.188 -0.091 -1.258 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 9.024 -1.914 -1.091 0.00 0.00 +0.040 A ATOM 48 C LIG 1 10.281 -1.405 -0.784 0.00 0.00 +0.070 A ATOM 49 C LIG 1 10.733 -0.016 -0.678 0.00 0.00 +0.256 C ATOM 50 N LIG 1 12.069 -0.051 -0.382 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.502 -1.333 -0.190 0.00 0.00 +0.255 C ATOM 52 O LIG 1 13.599 -1.727 0.160 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.011 0.956 -0.807 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 11.365 -2.208 -0.468 0.00 0.00 +0.051 A ATOM 55 C LIG 1 11.275 -3.582 -0.441 0.00 0.00 +0.014 A ATOM 56 C LIG 1 10.037 -4.137 -0.764 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.934 -3.314 -1.095 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 12.829 1.148 -0.064 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.884 1.335 1.454 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.111 0.797 2.246 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.844 2.214 1.906 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.880 2.344 2.908 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 14.906 2.725 1.204 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.779 3.380 1.764 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.905 2.494 -0.289 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.239 1.174 -0.648 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 13