REMARK Name = BDB029145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.190 4.523 -1.227 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -0.068 3.309 -0.449 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -1.105 2.373 -0.541 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -2.098 2.525 -1.247 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.883 1.200 0.279 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.629 0.018 0.541 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.884 -0.724 1.445 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.269 -0.032 1.728 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.278 1.138 1.021 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.280 2.047 1.077 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.052 3.095 0.342 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.912 -0.431 0.028 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.901 -0.903 0.904 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.150 -1.343 0.429 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.400 -1.306 -0.949 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.410 -0.836 -1.823 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.706 -0.793 -3.526 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.175 -0.404 -1.343 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.125 -1.824 1.454 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.843 -1.851 2.647 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.350 -2.238 1.027 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.591 -2.232 0.041 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.018 -2.574 1.706 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.606 -1.725 -1.461 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.564 -1.602 -2.431 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.299 -0.454 2.659 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 2.452 -1.141 1.956 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.258 -0.279 1.228 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.938 0.691 1.156 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.624 -2.351 2.081 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.428 -0.592 0.493 0.00 0.00 +0.052 A ATOM 32 C LIG 1 5.082 0.433 -0.216 0.00 0.00 +0.063 A ATOM 33 CL LIG 1 4.492 2.060 -0.199 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 6.241 0.178 -0.959 0.00 0.00 +0.040 A ATOM 35 C LIG 1 6.768 -1.113 -1.003 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.133 -2.139 -0.301 0.00 0.00 +0.021 A ATOM 37 C LIG 1 4.974 -1.879 0.441 0.00 0.00 +0.026 A BRANCH 35 38 ATOM 38 C LIG 1 7.954 -1.381 -1.762 0.00 0.00 +0.099 C ATOM 39 N LIG 1 8.915 -1.591 -2.378 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7