REMARK Name = BDB017579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.367 1.703 -0.634 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.270 1.242 0.234 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.005 2.082 -0.021 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.425 2.192 -1.442 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.741 2.662 -2.232 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.034 1.826 -2.059 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.232 0.464 0.531 0.00 0.00 +0.037 A ATOM 8 C LIG 1 5.463 -0.392 -0.266 0.00 0.00 +0.018 A ATOM 9 C LIG 1 4.155 -0.042 -0.670 0.00 0.00 -0.029 A ATOM 10 C LIG 1 3.416 -1.033 -1.527 0.00 0.00 +0.045 C ATOM 11 C LIG 1 3.628 1.210 -0.295 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.423 2.057 0.503 0.00 0.00 +0.024 A ATOM 13 C LIG 1 5.709 1.698 0.908 0.00 0.00 +0.015 A BRANCH 7 16 ATOM 14 N LIG 1 7.862 -1.236 1.158 0.00 0.00 -0.312 N ATOM 15 H LIG 1 7.083 -1.880 1.180 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.609 0.109 0.973 0.00 0.00 +0.244 C ATOM 17 O LIG 1 8.434 0.990 1.184 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 9.178 -1.615 3.197 0.00 0.00 +0.024 C ATOM 19 C LIG 1 9.130 -1.697 1.681 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -0.951 0.927 -1.978 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.268 0.513 -1.355 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -2.408 -0.727 -0.735 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -3.637 -1.103 -0.181 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -4.782 -0.279 -0.253 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -6.054 -0.848 0.289 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -7.271 -0.234 -0.007 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -7.261 0.191 -0.930 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.543 -0.889 0.279 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.453 -1.608 1.617 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -7.275 -2.584 1.617 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.031 -1.990 1.009 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -4.783 -2.772 1.175 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -4.740 -3.802 1.841 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.614 1.015 -0.804 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -5.676 2.083 -0.807 0.00 0.00 +0.044 C ATOM 36 N LIG 1 -3.686 -2.320 0.506 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -2.854 -2.883 0.613 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.372 1.373 -1.376 0.00 0.00 +0.009 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5