REMARK Name = BDB028924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.990 -1.970 -0.919 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.595 -1.586 0.245 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.334 -0.448 -0.004 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.079 0.131 1.100 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.958 -0.601 2.288 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.149 -1.726 2.383 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.666 -0.117 3.455 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.735 1.167 1.008 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.170 -0.121 -1.382 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.450 -2.246 1.418 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.327 -1.086 -1.916 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.719 0.971 -2.174 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.780 2.262 -1.641 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.362 3.313 -2.365 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.817 3.088 -3.673 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.738 1.802 -4.217 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.303 1.462 -5.815 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.203 0.749 -3.469 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.502 4.658 -1.752 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.656 5.650 -2.457 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.519 4.742 -0.387 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.766 5.644 0.001 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.710 3.932 0.193 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.349 4.097 -4.438 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.217 4.950 -3.967 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -2.159 -3.151 -1.078 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.492 -2.542 0.591 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.325 -2.378 1.161 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.706 -2.887 -0.732 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.168 -3.013 -1.588 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.163 -2.153 1.283 0.00 0.00 +0.046 A ATOM 32 N LIG 1 3.158 -1.617 2.526 0.00 0.00 -0.258 NA ATOM 33 C LIG 1 1.956 -1.417 3.112 0.00 0.00 +0.132 A ATOM 34 C LIG 1 0.742 -1.717 2.513 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.717 -1.403 3.385 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.747 -2.247 1.217 0.00 0.00 +0.055 A ATOM 37 C LIG 1 1.982 -2.468 0.603 0.00 0.00 +0.048 A BRANCH 31 40 ATOM 38 C LIG 1 6.288 -0.690 0.285 0.00 0.00 +0.080 C ATOM 39 C LIG 1 4.902 -1.123 -0.220 0.00 0.00 +0.030 C ATOM 40 C LIG 1 4.499 -2.365 0.596 0.00 0.00 +0.039 C ATOM 41 C LIG 1 5.666 -2.604 1.561 0.00 0.00 +0.011 C ATOM 42 C LIG 1 6.312 -1.236 1.713 0.00 0.00 +0.021 C BRANCH 38 44 ATOM 43 C LIG 1 7.303 1.396 1.244 0.00 0.00 +0.131 C ATOM 44 N LIG 1 6.458 0.795 0.182 0.00 0.00 -0.181 NA BRANCH 44 45 ATOM 45 S LIG 1 6.834 1.357 -1.399 0.00 0.00 +0.029 S ATOM 46 O LIG 1 8.269 1.522 -1.480 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 6.121 0.554 -2.366 0.00 0.00 -0.158 OA ATOM 48 C LIG 1 6.070 2.965 -1.384 0.00 0.00 +0.215 C ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9