REMARK Name = BDB039408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.819 0.409 -5.547 0.00 0.00 +0.150 C ATOM 2 N LIG 1 3.331 -0.223 -4.354 0.00 0.00 -0.335 N ATOM 3 C LIG 1 2.586 -0.466 -3.229 0.00 0.00 +0.141 A ATOM 4 C LIG 1 3.414 -1.082 -2.295 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.854 -1.427 -1.049 0.00 0.00 -0.021 A ATOM 6 C LIG 1 1.494 -1.105 -0.870 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.761 -0.475 -1.879 0.00 0.00 +0.074 A ATOM 8 C LIG 1 4.697 -1.199 -2.902 0.00 0.00 +0.029 A ATOM 9 N LIG 1 1.285 -0.150 -3.084 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 4.616 -0.662 -4.170 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.666 -0.115 -1.703 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.166 0.338 -0.462 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -2.511 0.657 -0.345 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -3.267 1.181 0.829 0.00 0.00 +0.144 C ATOM 15 N LIG 1 -4.649 1.192 0.349 0.00 0.00 -0.282 N ATOM 16 C LIG 1 -4.702 0.955 -1.022 0.00 0.00 +0.248 C ATOM 17 O LIG 1 -5.652 1.065 -1.771 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -3.358 0.544 -1.440 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -2.920 0.122 -2.678 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -1.566 -0.207 -2.799 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 -5.731 1.864 1.079 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -5.406 2.020 2.574 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -4.593 2.841 2.996 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -5.945 1.086 3.426 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -5.641 1.142 4.388 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -6.617 -0.061 3.086 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -6.807 -0.946 3.915 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -7.040 -0.199 1.644 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -7.087 1.157 0.957 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 3.620 -2.095 0.071 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 3.703 -1.247 1.265 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 4.579 -0.085 1.080 0.00 0.00 +0.090 C ATOM 33 C LIG 1 4.747 0.428 2.510 0.00 0.00 +0.030 C ATOM 34 C LIG 1 4.692 -0.848 3.361 0.00 0.00 +0.022 C ATOM 35 C LIG 1 4.281 -1.962 2.404 0.00 0.00 +0.085 C BRANCH 33 36 ATOM 36 C LIG 1 3.645 1.409 2.917 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 O LIG 1 3.785 2.638 2.213 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 3.402 2.513 1.327 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 6