REMARK Name = BDB012573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.169 0.070 -0.062 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.385 1.481 -0.522 0.00 0.00 +0.159 C ATOM 3 C LIG 1 0.021 1.941 -0.547 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.912 0.990 -0.150 0.00 0.00 +0.072 A ATOM 5 C LIG 1 2.212 1.524 -0.202 0.00 0.00 +0.067 A ATOM 6 C LIG 1 2.028 2.836 -0.653 0.00 0.00 +0.099 A ATOM 7 N LIG 1 0.685 3.077 -0.858 0.00 0.00 -0.350 N ATOM 8 C LIG 1 0.120 4.324 -1.312 0.00 0.00 +0.148 C ATOM 9 C LIG 1 0.203 -0.217 0.172 0.00 0.00 +0.254 C ATOM 10 O LIG 1 0.762 -1.237 0.539 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -2.739 -4.462 1.321 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.055 -3.126 0.717 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -4.334 -2.769 0.264 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -5.508 -3.477 0.250 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -6.449 -2.708 -0.280 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -5.880 -1.530 -0.587 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -6.685 -0.491 -1.171 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -4.546 -1.510 -0.279 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -3.529 -0.552 -0.413 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -2.237 -0.879 0.039 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -2.030 -2.156 0.592 0.00 0.00 +0.029 A ENDBRANCH 1 20 BRANCH 2 22 ATOM 22 C LIG 1 -2.249 2.323 0.403 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -3.171 3.232 -0.146 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.967 4.028 0.682 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.845 3.927 2.066 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -4.827 4.907 3.082 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.932 3.041 2.629 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.134 2.245 1.802 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 C LIG 1 3.507 0.931 0.117 0.00 0.00 +0.246 C ATOM 30 N LIG 1 3.468 -0.365 0.577 0.00 0.00 -0.310 N ATOM 31 H LIG 1 2.583 -0.864 0.622 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 4.557 1.552 -0.025 0.00 0.00 -0.270 OA BRANCH 30 33 ATOM 33 C LIG 1 4.676 -1.104 0.889 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 5.383 -1.627 -0.376 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 N LIG 1 6.521 -2.527 -0.096 0.00 0.00 -0.307 NA ATOM 36 C LIG 1 7.635 -1.805 0.526 0.00 0.00 +0.104 C ATOM 37 C LIG 1 6.976 -3.152 -1.341 0.00 0.00 +0.104 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 5 29 TORSDOF 6