REMARK Name = BDB041528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.257 -0.367 -1.333 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -3.717 0.853 -1.710 0.00 0.00 -0.247 NA ATOM 3 C LIG 1 -2.838 1.881 -1.778 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.485 1.684 -1.492 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.009 0.417 -1.128 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.923 -0.632 -1.052 0.00 0.00 +0.038 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -5.568 -1.318 -1.059 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -6.136 -2.088 -1.393 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.229 -1.501 -1.331 0.00 0.00 +0.267 C ATOM 10 O LIG 1 -3.831 -2.620 -1.667 0.00 0.00 -0.268 OA BRANCH 7 13 ATOM 11 C LIG 1 -8.441 0.689 0.184 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -7.633 -0.241 -0.506 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -6.244 -0.327 -0.326 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -5.636 0.506 0.608 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.399 1.425 1.325 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -7.777 1.514 1.113 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -10.020 0.796 -0.078 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -10.644 2.224 -0.035 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -11.458 1.917 -1.202 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -10.507 0.872 -1.554 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -10.812 -0.169 0.827 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -13.127 -1.714 -0.695 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -11.839 -2.219 -0.297 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -10.808 -1.581 0.347 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -9.812 -2.435 0.477 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -10.182 -3.628 -0.090 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -11.405 -3.489 -0.537 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 28 ATOM 28 C LIG 1 -3.341 3.244 -2.192 0.00 0.00 +0.038 C ATOM 29 C LIG 1 -3.537 4.316 -1.145 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -4.731 3.700 -1.810 0.00 0.00 +0.010 C ENDBRANCH 3 28 BRANCH 5 31 ATOM 31 C LIG 1 0.466 0.186 -0.889 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 1.024 1.112 0.110 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 2.496 1.077 0.112 0.00 0.00 +0.116 C ATOM 34 C LIG 1 2.913 -0.105 0.998 0.00 0.00 +0.133 C ATOM 35 C LIG 1 1.707 -0.326 1.912 0.00 0.00 +0.048 C ATOM 36 C LIG 1 0.681 0.720 1.488 0.00 0.00 +0.087 C BRANCH 34 37 ATOM 37 O LIG 1 4.061 0.174 1.797 0.00 0.00 -0.375 OA BRANCH 37 38 ATOM 38 C LIG 1 5.285 0.237 1.070 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 5.860 -1.152 0.780 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 5.934 -2.086 1.996 0.00 0.00 +0.002 C BRANCH 40 41 ATOM 41 C LIG 1 6.787 -1.596 3.171 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 8.258 -2.031 3.148 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 9.084 -1.590 1.945 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 N LIG 1 9.123 -0.151 1.781 0.00 0.00 -0.315 N ATOM 45 H LIG 1 8.514 0.433 2.344 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 9.799 0.547 0.820 0.00 0.00 +0.215 C ATOM 47 O LIG 1 9.633 1.762 0.731 0.00 0.00 -0.276 OA BRANCH 46 48 ATOM 48 C LIG 1 10.731 -0.229 -0.083 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 C LIG 1 11.424 0.698 -1.076 0.00 0.00 +0.126 C BRANCH 49 50 ATOM 50 N LIG 1 12.342 -0.031 -1.933 0.00 0.00 -0.235 N ATOM 51 C LIG 1 13.637 -0.296 -1.628 0.00 0.00 +0.246 C ATOM 52 O LIG 1 14.269 0.013 -0.635 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 14.185 -1.091 -2.732 0.00 0.00 +0.073 C ATOM 54 C LIG 1 13.200 -1.303 -3.607 0.00 0.00 +0.073 C ATOM 55 C LIG 1 11.994 -0.646 -3.091 0.00 0.00 +0.246 C ATOM 56 O LIG 1 10.905 -0.697 -3.631 0.00 0.00 -0.270 OA ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 19