REMARK Name = BDB011397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 0.157 -0.932 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.868 -0.031 0.039 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.297 -0.278 -0.626 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.715 -0.587 -0.300 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.246 -0.802 -1.677 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.257 -0.665 -2.680 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.319 -0.897 -3.874 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.057 -0.313 -1.970 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.286 -0.022 -2.188 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.566 -1.130 -1.950 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.245 -0.548 -3.180 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.765 0.361 -3.849 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.508 -1.025 -3.456 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -5.943 -0.637 -4.286 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.216 -1.851 -2.621 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.672 -2.274 -1.474 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.543 -3.284 -0.389 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.315 -1.904 -1.138 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.458 0.532 0.412 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.509 1.834 -0.118 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.213 2.840 0.541 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -3.229 4.069 0.008 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.885 2.578 1.731 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.853 1.286 2.265 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.147 0.271 1.609 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.603 3.618 2.400 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -5.194 4.433 2.977 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 31 ATOM 28 C LIG 1 5.849 1.121 -0.164 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.483 -0.146 0.079 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.194 -0.445 -0.181 0.00 0.00 +0.230 A ATOM 31 C LIG 1 3.263 0.471 -0.649 0.00 0.00 +0.078 A ATOM 32 C LIG 1 3.768 1.737 -0.864 0.00 0.00 +0.131 A ATOM 33 N LIG 1 5.046 2.090 -0.624 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 7.990 0.457 0.493 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.146 1.520 0.076 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.749 -1.734 0.065 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.793 -2.642 0.399 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.089 0.027 1.486 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.670 1.371 2.078 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.480 -1.151 2.245 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7