REMARK Name = BDB011330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.000 -0.676 0.799 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.039 0.296 0.479 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.186 -0.277 0.670 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.618 0.103 0.549 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.269 -1.141 1.102 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.305 -2.138 1.423 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.451 -3.258 1.880 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.027 -1.544 1.148 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.334 -1.823 1.227 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.647 -1.254 1.310 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.478 -0.193 1.282 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.846 -0.292 1.493 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.644 0.925 1.455 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.478 -1.509 1.763 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.684 -1.616 1.971 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.571 -2.698 1.776 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.266 -4.250 2.052 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.256 -2.553 1.561 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 -6.144 -0.077 0.662 0.00 0.00 +0.218 A ATOM 20 N LIG 1 -5.519 -0.307 -0.497 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -4.186 -0.507 -0.445 0.00 0.00 +0.228 A ATOM 22 C LIG 1 -3.446 -0.477 0.725 0.00 0.00 +0.078 A ATOM 23 C LIG 1 -4.196 -0.253 1.857 0.00 0.00 +0.129 A ATOM 24 N LIG 1 -5.529 -0.048 1.852 0.00 0.00 -0.222 NA BRANCH 19 26 ATOM 25 C LIG 1 -8.273 -0.344 1.700 0.00 0.00 +0.128 C ATOM 26 N LIG 1 -7.511 0.141 0.571 0.00 0.00 -0.316 N ATOM 27 H LIG 1 -7.796 -0.221 -0.332 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 -3.503 -0.753 -1.623 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 -4.344 -0.803 -2.771 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 2.055 0.387 -0.881 0.00 0.00 -0.021 A ATOM 31 C LIG 1 1.909 -0.573 -1.898 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.324 -0.303 -3.205 0.00 0.00 +0.019 A ATOM 33 C LIG 1 2.894 0.933 -3.518 0.00 0.00 +0.052 A ATOM 34 C LIG 1 3.047 1.897 -2.518 0.00 0.00 +0.019 A ATOM 35 C LIG 1 2.631 1.627 -1.211 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 3.316 1.214 -4.859 0.00 0.00 +0.099 C ATOM 37 N LIG 1 3.658 1.452 -5.942 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 -1.344 1.675 0.092 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -1.192 1.915 -1.408 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.580 2.715 0.913 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7