REMARK Name = BDB005005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.091 0.837 -0.870 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.082 0.458 -1.771 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.275 -0.010 -1.187 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.373 -0.401 -1.967 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.272 -0.323 -3.355 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.091 0.126 -3.953 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.003 0.507 -3.169 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.516 -0.859 -1.279 0.00 0.00 -0.280 N ATOM 9 H LIG 1 3.441 -0.872 -0.273 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.713 -1.292 -1.816 0.00 0.00 +0.266 C ATOM 11 O LIG 1 4.985 -1.334 -3.010 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 5.685 -1.718 -0.835 0.00 0.00 +0.121 A ATOM 13 N LIG 1 6.925 -2.165 -1.220 0.00 0.00 -0.272 N ATOM 14 H LIG 1 7.273 -2.242 -2.172 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 7.719 -2.531 -0.201 0.00 0.00 -0.178 NA ATOM 16 C LIG 1 6.965 -2.303 0.872 0.00 0.00 +0.067 A ATOM 17 C LIG 1 5.691 -1.804 0.545 0.00 0.00 +0.057 A BRANCH 16 18 ATOM 18 C LIG 1 7.447 -2.586 2.318 0.00 0.00 +0.040 C ATOM 19 C LIG 1 7.584 -1.441 3.289 0.00 0.00 +0.010 C ATOM 20 C LIG 1 8.812 -2.107 2.743 0.00 0.00 +0.010 C ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 -2.016 -0.300 -0.799 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -2.009 -0.825 -1.670 0.00 0.00 +0.148 HD BRANCH 21 26 ATOM 23 C LIG 1 -3.441 -4.300 1.535 0.00 0.00 +0.063 A ATOM 24 C LIG 1 -2.596 -3.171 1.454 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -2.764 -2.308 0.354 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -1.896 -1.196 0.280 0.00 0.00 +0.130 A ATOM 27 N LIG 1 -0.991 -0.935 1.236 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 -0.920 -1.802 2.244 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -3.774 -2.571 -0.607 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -4.598 -3.683 -0.506 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -1.660 -2.905 2.393 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -4.427 -4.548 0.561 0.00 0.00 +0.015 A BRANCH 23 36 ATOM 33 N LIG 1 -2.391 -5.162 3.586 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -1.777 -4.353 3.580 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -2.371 -5.803 4.366 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 -3.365 -5.304 2.643 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -4.154 -6.240 2.717 0.00 0.00 -0.270 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -1.862 2.074 -1.383 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -2.838 2.608 -0.322 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -3.624 3.767 -0.787 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -2.776 4.919 -1.133 0.00 0.00 +0.084 C ATOM 42 C LIG 1 -3.542 6.241 -1.112 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -4.088 6.543 0.282 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -4.372 5.271 1.079 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -4.704 4.100 0.158 0.00 0.00 +0.084 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10