REMARK Name = BDB063418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.832 0.409 -2.678 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.469 0.741 -2.556 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.946 1.781 -3.254 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -0.197 2.513 -4.093 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 1.091 2.158 -4.220 0.00 0.00 +0.118 A ATOM 6 C LIG 1 1.656 1.111 -3.539 0.00 0.00 +0.064 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.356 -1.388 -1.143 0.00 0.00 +0.137 C ATOM 8 N LIG 1 1.364 -0.702 -1.963 0.00 0.00 -0.288 N BRANCH 8 9 ATOM 9 C LIG 1 2.649 -0.750 -1.367 0.00 0.00 +0.035 A ATOM 10 C LIG 1 3.367 -1.953 -1.354 0.00 0.00 +0.025 A ATOM 11 C LIG 1 4.639 -2.028 -0.775 0.00 0.00 +0.025 A ATOM 12 C LIG 1 5.223 -0.899 -0.193 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.515 0.302 -0.197 0.00 0.00 +0.025 A ATOM 14 C LIG 1 3.241 0.374 -0.777 0.00 0.00 +0.025 A BRANCH 12 15 ATOM 15 N LIG 1 6.501 -1.052 0.368 0.00 0.00 -0.251 N ATOM 16 H LIG 1 6.930 -1.966 0.332 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.281 -0.114 0.983 0.00 0.00 +0.405 C ATOM 18 O LIG 1 7.027 1.065 1.164 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 8.428 -0.728 1.372 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 9.470 0.007 2.065 0.00 0.00 +0.107 C ATOM 21 C LIG 1 8.974 0.542 3.413 0.00 0.00 +0.055 C ATOM 22 C LIG 1 10.571 -1.032 2.327 0.00 0.00 +0.055 C ATOM 23 C LIG 1 10.049 1.119 1.183 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 N LIG 1 -2.275 2.187 -3.165 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -2.405 2.986 -3.767 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.376 1.765 -2.414 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -4.604 2.419 -2.596 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -5.752 2.045 -1.881 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -5.705 0.997 -0.958 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -4.484 0.334 -0.781 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.340 0.714 -1.498 0.00 0.00 +0.024 A BRANCH 29 32 ATOM 32 C LIG 1 -6.872 0.566 -0.181 0.00 0.00 +0.139 A ATOM 33 N LIG 1 -8.042 1.280 -0.067 0.00 0.00 -0.338 N ATOM 34 H LIG 1 -8.225 2.175 -0.493 0.00 0.00 +0.167 HD ATOM 35 C LIG 1 -8.912 0.588 0.737 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.205 -0.550 1.117 0.00 0.00 +0.102 A ATOM 37 C LIG 1 -8.835 -1.480 1.963 0.00 0.00 +0.064 A ATOM 38 C LIG 1 -10.152 -1.229 2.394 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -10.828 -0.075 1.991 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -10.218 0.863 1.151 0.00 0.00 +0.028 A ATOM 41 N LIG 1 -6.962 -0.546 0.526 0.00 0.00 -0.227 NA BRANCH 37 42 ATOM 42 C LIG 1 -8.124 -2.693 2.410 0.00 0.00 +0.244 C ATOM 43 O LIG 1 -6.966 -2.687 2.802 0.00 0.00 -0.270 OA ATOM 44 N LIG 1 -8.848 -3.857 2.379 0.00 0.00 -0.325 N ATOM 45 H LIG 1 -9.681 -3.934 1.812 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 -8.314 -4.700 2.544 0.00 0.00 +0.145 HD ENDBRANCH 37 42 ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 9