REMARK Name = BDB020629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.235 -1.854 -0.364 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.423 -0.809 -1.005 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.181 0.429 -1.425 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.076 -1.006 -1.146 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.474 -2.204 -0.604 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.299 -3.194 0.008 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.514 -4.230 0.413 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -1.846 -3.881 0.091 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.785 -2.643 -0.520 0.00 0.00 +0.100 A ATOM 10 C LIG 1 1.698 -2.992 0.108 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.078 -4.617 0.321 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -3.096 -6.010 0.298 0.00 0.00 +0.119 A ATOM 13 N LIG 1 -4.201 -6.769 0.510 0.00 0.00 -0.263 NA ATOM 14 C LIG 1 -5.348 -6.106 0.762 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.442 -4.725 0.812 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -4.289 -3.973 0.588 0.00 0.00 +0.011 A ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 4.103 -1.506 1.085 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.393 -1.337 1.789 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 3.713 -1.726 -0.213 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.467 -1.769 -1.176 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 5.455 -1.125 1.424 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 5.618 4.668 1.942 0.00 0.00 +0.063 C ATOM 23 C LIG 1 5.625 3.188 1.719 0.00 0.00 +0.016 A ATOM 24 N LIG 1 5.003 2.408 2.661 0.00 0.00 -0.326 N ATOM 25 H LIG 1 4.558 2.836 3.463 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 4.912 1.042 2.600 0.00 0.00 +0.254 A ATOM 27 O LIG 1 4.316 0.403 3.463 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 5.558 0.373 1.421 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.172 1.148 0.499 0.00 0.00 -0.039 A ATOM 30 C LIG 1 6.856 0.652 -0.746 0.00 0.00 +0.044 C ATOM 31 C LIG 1 6.196 2.596 0.660 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -0.799 0.011 -1.901 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.837 -0.554 -2.892 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.288 1.109 -1.042 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -2.214 0.722 0.024 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -2.752 1.938 0.778 0.00 0.00 +0.034 C ATOM 37 C LIG 1 -3.509 2.914 -0.147 0.00 0.00 +0.058 C ATOM 38 C LIG 1 -3.159 2.674 -1.628 0.00 0.00 +0.034 C ATOM 39 C LIG 1 -1.680 2.318 -1.776 0.00 0.00 +0.086 C BRANCH 37 40 ATOM 40 N LIG 1 -4.956 2.976 0.161 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 -5.609 4.120 -0.476 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -5.697 1.749 -0.122 0.00 0.00 +0.104 C ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 7