REMARK Name = BDB021105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.350 3.596 1.184 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.304 3.133 -0.267 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -2.716 3.153 0.982 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.195 2.736 1.769 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.771 3.592 -1.271 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.701 2.548 -0.271 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -7.319 -1.355 3.698 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -6.861 -0.954 2.332 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.462 -0.075 1.441 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.719 0.683 1.753 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -6.720 0.009 0.187 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.146 0.723 -1.024 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.370 1.455 -1.737 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.939 1.660 -1.496 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -4.186 0.365 -1.471 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.476 -0.691 -0.622 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -3.466 -1.614 -0.881 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -3.327 -2.967 -0.292 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -2.667 -1.144 -1.817 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -3.115 0.087 -2.186 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -5.538 -0.704 0.288 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -5.406 -1.589 1.719 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.562 0.570 -1.478 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.231 -0.657 -1.367 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.549 -0.777 -1.818 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -11.193 0.322 -2.386 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.816 0.172 -2.934 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.528 1.540 -2.518 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.210 1.663 -2.071 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.389 2.421 1.368 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.219 1.581 0.100 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.759 0.427 0.328 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 0.934 -0.410 -0.942 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 1.767 -1.671 -0.723 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 N LIG 1 3.164 -1.377 -0.465 0.00 0.00 -0.311 N ATOM 36 H LIG 1 3.711 -1.042 -1.248 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.675 -1.312 0.814 0.00 0.00 +0.244 C ATOM 38 O LIG 1 3.017 -1.516 1.828 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.109 -0.933 0.933 0.00 0.00 +0.037 A ATOM 40 C LIG 1 6.039 -1.250 -0.069 0.00 0.00 +0.027 A ATOM 41 C LIG 1 7.349 -0.864 0.145 0.00 0.00 +0.050 A ATOM 42 C LIG 1 8.536 -1.059 -0.685 0.00 0.00 +0.255 C ATOM 43 N LIG 1 9.579 -0.468 -0.027 0.00 0.00 -0.222 N ATOM 44 C LIG 1 9.188 0.029 1.188 0.00 0.00 +0.254 C ATOM 45 O LIG 1 9.860 0.567 2.045 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 8.529 -1.660 -1.742 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.748 -0.202 1.292 0.00 0.00 +0.049 A ATOM 48 C LIG 1 6.860 0.112 2.300 0.00 0.00 +0.014 A ATOM 49 C LIG 1 5.525 -0.264 2.112 0.00 0.00 +0.014 A BRANCH 43 50 ATOM 50 C LIG 1 10.978 -0.563 -0.419 0.00 0.00 +0.171 C ATOM 51 C LIG 1 11.495 -1.970 -0.100 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.976 -2.722 0.723 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.647 -2.343 -0.756 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.004 -3.263 -0.534 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.286 -1.683 -1.777 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.280 -2.161 -2.316 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 12.743 -0.321 -2.150 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.247 -0.229 -1.883 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12