REMARK Name = BDB037805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.396 -2.040 -0.357 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.763 -1.335 -0.017 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.820 -0.367 0.969 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.201 -0.079 1.149 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.933 -0.724 0.223 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.417 0.100 1.681 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.638 -0.137 0.751 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.041 -1.430 -0.511 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.609 -1.586 0.206 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.649 -2.251 0.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.827 0.749 2.199 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.903 1.558 1.849 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.513 2.449 2.798 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.669 3.141 2.138 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.771 2.617 0.731 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.902 2.240 3.320 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.524 1.717 0.514 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.395 0.732 3.353 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.602 2.339 -0.458 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.876 2.816 -1.231 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.531 -2.045 -1.740 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.466 -3.230 -1.453 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.456 -3.446 -2.589 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.841 -3.107 -3.827 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.634 -1.700 -3.968 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.210 -1.028 -2.665 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.694 0.738 -0.434 0.00 0.00 -0.299 N ATOM 28 H LIG 1 0.815 1.079 -0.805 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.744 0.992 -1.266 0.00 0.00 +0.250 C ATOM 30 O LIG 1 2.540 1.606 -2.313 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.082 0.441 -0.968 0.00 0.00 +0.101 A ATOM 32 C LIG 1 4.891 0.828 0.224 0.00 0.00 +0.264 A ATOM 33 O LIG 1 4.446 1.617 1.056 0.00 0.00 -0.267 OA ATOM 34 N LIG 1 6.163 0.238 0.316 0.00 0.00 -0.312 N ATOM 35 C LIG 1 6.618 -0.685 -0.608 0.00 0.00 +0.089 A ATOM 36 C LIG 1 5.885 -1.017 -1.676 0.00 0.00 +0.019 A ATOM 37 C LIG 1 4.590 -0.418 -1.869 0.00 0.00 +0.020 A BRANCH 34 38 ATOM 38 C LIG 1 7.003 0.519 1.458 0.00 0.00 +0.090 C ATOM 39 C LIG 1 7.456 1.925 1.772 0.00 0.00 +0.027 C ATOM 40 C LIG 1 8.457 0.906 1.323 0.00 0.00 +0.027 C ENDBRANCH 34 38 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.343 1.470 2.333 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -0.104 2.700 1.573 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.299 2.618 2.099 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 1.011 -3.184 -2.464 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.445 -3.320 -1.057 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8