REMARK Name = BDB033327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.039 0.035 0.341 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.990 -0.847 0.802 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.957 0.254 0.476 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.030 0.581 1.605 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.375 -0.094 1.337 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.001 0.348 0.083 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.044 0.865 -0.905 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.260 0.071 -0.883 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.181 1.193 0.465 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.878 0.583 -1.180 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.774 -0.204 -0.854 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.343 -1.181 -1.684 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.996 -1.335 -2.845 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.016 -0.589 -3.284 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.434 0.359 -2.425 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.421 1.596 -0.433 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.569 0.304 1.326 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.730 1.335 0.882 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.228 2.254 1.813 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.494 2.096 3.174 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.280 1.031 3.600 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.534 0.884 4.907 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.825 0.135 2.692 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.450 -0.239 -0.199 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.250 -0.632 0.415 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.736 -1.741 0.301 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -10.348 0.950 0.898 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.092 1.078 0.035 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.377 1.824 -1.271 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -9.201 -1.249 -0.985 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.455 -1.687 -2.246 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.636 -2.452 -0.143 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.123 1.286 0.275 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.416 0.625 0.825 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.906 -0.306 -0.153 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.197 -0.824 0.169 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.270 0.277 0.079 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.635 1.673 0.152 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.478 1.696 1.146 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.262 0.169 1.186 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.834 0.101 2.110 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.434 -1.019 1.054 0.00 0.00 +0.098 S ATOM 43 O LIG 1 10.266 -0.924 2.227 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.777 -2.251 0.696 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.286 -0.450 -0.272 0.00 0.00 -0.164 NA ATOM 46 C LIG 1 11.261 -1.406 -0.876 0.00 0.00 +0.078 C ATOM 47 C LIG 1 10.698 -1.896 -2.206 0.00 0.00 +0.026 C ATOM 48 C LIG 1 12.551 -0.600 -1.051 0.00 0.00 +0.022 C ATOM 49 C LIG 1 12.070 0.834 -1.151 0.00 0.00 +0.019 C ATOM 50 C LIG 1 10.949 0.869 -0.126 0.00 0.00 +0.111 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11