REMARK Name = BDB064422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.754 0.720 1.127 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.883 1.166 0.171 0.00 0.00 +0.166 A ATOM 3 C LIG 1 0.273 0.434 0.372 0.00 0.00 +0.147 A ATOM 4 C LIG 1 1.351 0.691 -0.496 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.178 1.643 -1.449 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -0.010 2.283 -1.536 0.00 0.00 +0.195 A ATOM 7 I LIG 1 -0.179 3.726 -3.052 0.00 0.00 +0.001 I ATOM 8 N LIG 1 0.123 -0.431 1.436 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.103 2.099 -0.764 0.00 0.00 -0.203 NA ATOM 10 C LIG 1 -1.103 -0.229 1.869 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.551 -0.015 -0.397 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.620 -0.478 0.507 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.733 0.716 -0.809 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.954 -0.130 -0.531 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.237 -1.245 -1.335 0.00 0.00 +0.025 A ATOM 16 C LIG 1 6.356 -2.035 -1.071 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 6.694 -3.397 -2.066 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 7.200 -1.730 -0.006 0.00 0.00 +0.020 A ATOM 19 C LIG 1 6.923 -0.629 0.804 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.804 0.166 0.546 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.111 1.185 1.337 0.00 0.00 +0.141 C BRANCH 21 23 ATOM 22 C LIG 1 -4.226 -0.525 -0.235 0.00 0.00 +0.158 C ATOM 23 C LIG 1 -4.037 0.953 0.135 0.00 0.00 +0.097 C ATOM 24 S LIG 1 -5.725 1.542 0.574 0.00 0.00 -0.150 S ATOM 25 C LIG 1 -6.481 -0.109 0.632 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -5.314 -1.088 0.687 0.00 0.00 +0.154 C BRANCH 22 27 ATOM 27 O LIG 1 -4.676 -0.673 -1.595 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -4.003 -0.274 -2.176 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.714 -2.379 0.235 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -5.745 -2.314 -0.743 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7