REMARK Name = BDB005252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.203 -0.692 0.715 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.272 0.357 0.752 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.894 -0.180 0.302 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.304 0.197 0.053 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.853 -1.155 -0.295 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.856 -2.160 -0.363 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.968 -3.335 -0.676 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.643 -1.490 0.037 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.650 -1.811 0.255 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.248 -1.428 -0.211 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.783 -2.465 0.586 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.964 -3.344 1.496 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.174 -2.697 0.575 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.034 -1.894 -0.170 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.509 -0.854 -0.921 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.559 0.150 -1.844 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.133 -0.621 -0.944 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.456 1.219 -1.059 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.951 0.989 -2.353 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.107 1.943 -3.361 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.771 3.136 -3.089 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.959 4.313 -4.329 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.286 3.381 -1.819 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.130 2.428 -0.809 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.007 -0.376 2.435 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.610 -0.592 1.105 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.597 -0.763 0.125 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.951 -0.643 0.461 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.332 -0.404 1.786 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.357 -0.260 2.773 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 6.009 -0.841 -0.558 0.00 0.00 +0.246 C ATOM 32 N LIG 1 5.916 -0.171 -1.777 0.00 0.00 -0.304 N ATOM 33 C LIG 1 6.859 -0.523 -2.825 0.00 0.00 +0.132 C ATOM 34 C LIG 1 5.120 1.026 -2.009 0.00 0.00 +0.132 C ATOM 35 O LIG 1 6.929 -1.606 -0.276 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 1.782 -1.481 4.027 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.076 -0.214 3.432 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.545 1.729 1.165 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.755 2.656 -0.030 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.492 2.281 2.143 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6