REMARK Name = BDB056228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.689 -0.036 0.717 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.288 -1.287 0.866 0.00 0.00 -0.287 N ATOM 3 O LIG 1 -1.120 0.918 1.376 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.462 0.106 -0.299 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 4.273 1.674 0.053 0.00 0.00 +0.063 C ATOM 6 C LIG 1 3.488 0.798 1.042 0.00 0.00 +0.027 C ATOM 7 C LIG 1 2.040 1.263 1.204 0.00 0.00 +0.085 C ATOM 8 N LIG 1 1.292 1.305 -0.057 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 2.116 1.603 -1.237 0.00 0.00 +0.085 C ATOM 10 C LIG 1 3.337 2.449 -0.891 0.00 0.00 +0.027 C BRANCH 5 12 ATOM 11 O LIG 1 4.853 3.761 1.126 0.00 0.00 -0.292 OA ATOM 12 C LIG 1 5.203 2.628 0.802 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 C LIG 1 6.581 2.176 1.174 0.00 0.00 +0.018 A ATOM 14 C LIG 1 7.512 3.151 1.570 0.00 0.00 +0.014 A ATOM 15 C LIG 1 8.812 2.786 1.928 0.00 0.00 +0.039 A ATOM 16 C LIG 1 9.179 1.447 1.899 0.00 0.00 +0.123 A ATOM 17 F LIG 1 10.423 1.093 2.245 0.00 0.00 -0.205 F ATOM 18 C LIG 1 8.271 0.465 1.517 0.00 0.00 +0.039 A ATOM 19 C LIG 1 6.969 0.827 1.153 0.00 0.00 +0.014 A ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 20 ATOM 20 C LIG 1 -2.300 -1.435 1.915 0.00 0.00 +0.182 C BRANCH 20 21 ATOM 21 C LIG 1 -3.666 -0.975 1.428 0.00 0.00 +0.127 A ATOM 22 N LIG 1 -3.819 0.375 1.260 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.011 0.989 1.361 0.00 0.00 +0.170 HD ATOM 24 C LIG 1 -4.956 0.922 0.744 0.00 0.00 +0.257 A ATOM 25 O LIG 1 -5.064 2.109 0.461 0.00 0.00 -0.267 OA ATOM 26 C LIG 1 -6.059 -0.034 0.534 0.00 0.00 +0.064 A ATOM 27 C LIG 1 -7.375 0.503 0.078 0.00 0.00 +0.202 C ATOM 28 O LIG 1 -8.426 -0.472 0.174 0.00 0.00 -0.375 OA ATOM 29 C LIG 1 -8.027 -1.750 -0.323 0.00 0.00 +0.166 C ATOM 30 C LIG 1 -6.921 -2.334 0.555 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -5.816 -1.334 0.769 0.00 0.00 +0.056 A ATOM 32 N LIG 1 -4.606 -1.836 1.185 0.00 0.00 -0.237 NA ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 2 33 ATOM 33 C LIG 1 -0.962 -2.475 0.064 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 -1.325 -2.367 -1.401 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -0.297 -2.251 -2.280 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 -0.607 -2.134 -3.591 0.00 0.00 +0.111 A ATOM 37 C LIG 1 -1.901 -2.134 -4.079 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.942 -2.265 -3.171 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -2.654 -2.384 -1.813 0.00 0.00 +0.025 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8