REMARK Name = BDB021120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 1.505 -1.843 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.305 0.212 -1.678 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -1.772 0.136 -1.642 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.715 1.215 -1.995 0.00 0.00 +0.076 C ATOM 5 N LIG 1 -3.772 1.500 -1.316 0.00 0.00 -0.271 NA ATOM 6 C LIG 1 -4.118 0.759 -0.098 0.00 0.00 +0.183 C ATOM 7 C LIG 1 -4.436 -0.664 -0.441 0.00 0.00 +0.163 A ATOM 8 N LIG 1 -3.477 -1.529 -0.940 0.00 0.00 -0.275 N ATOM 9 C LIG 1 -4.123 -2.760 -0.970 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -3.563 -4.044 -1.458 0.00 0.00 +0.088 C ATOM 11 N LIG 1 -5.372 -2.613 -0.572 0.00 0.00 -0.134 NA ATOM 12 N LIG 1 -5.569 -1.305 -0.245 0.00 0.00 -0.132 NA ATOM 13 C LIG 1 -2.177 -1.135 -1.277 0.00 0.00 +0.097 A ATOM 14 S LIG 1 -0.922 -2.245 -1.232 0.00 0.00 -0.065 S ATOM 15 C LIG 1 0.275 -1.058 -1.587 0.00 0.00 +0.079 A ENDROOT BRANCH 4 16 ATOM 16 C LIG 1 -2.464 1.993 -3.250 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.886 1.397 -4.379 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -1.664 2.152 -5.534 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -2.032 3.497 -5.566 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -1.750 4.427 -6.984 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.625 4.094 -4.455 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.848 3.341 -3.300 0.00 0.00 +0.011 A ENDBRANCH 4 16 BRANCH 15 23 ATOM 23 C LIG 1 1.644 -1.572 -1.746 0.00 0.00 +0.251 C ATOM 24 N LIG 1 2.672 -0.652 -1.829 0.00 0.00 -0.311 N ATOM 25 H LIG 1 2.511 0.315 -1.617 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.897 -2.775 -1.826 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 4.049 -1.061 -2.029 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 4.883 -1.025 -0.750 0.00 0.00 +0.020 C BRANCH 28 29 ATOM 29 C LIG 1 4.303 -1.872 0.387 0.00 0.00 +0.020 C BRANCH 29 30 ATOM 30 C LIG 1 5.314 -2.155 1.497 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 N LIG 1 5.989 -0.971 1.978 0.00 0.00 -0.313 N ATOM 32 H LIG 1 6.803 -0.655 1.445 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.429 -0.095 2.880 0.00 0.00 +0.251 C ATOM 34 O LIG 1 4.342 -0.277 3.421 0.00 0.00 -0.272 OA BRANCH 33 35 ATOM 35 C LIG 1 6.320 1.099 3.224 0.00 0.00 +0.324 C BRANCH 35 36 ATOM 36 O LIG 1 7.022 1.536 2.059 0.00 0.00 -0.482 OA BRANCH 36 37 ATOM 37 C LIG 1 8.307 1.901 2.315 0.00 0.00 +0.134 A ATOM 38 C LIG 1 9.341 1.263 1.660 0.00 0.00 +0.091 A ATOM 39 C LIG 1 9.338 0.126 0.742 0.00 0.00 +0.258 C ATOM 40 N LIG 1 10.640 -0.110 0.396 0.00 0.00 -0.222 N ATOM 41 C LIG 1 11.489 0.745 1.041 0.00 0.00 +0.255 C ATOM 42 O LIG 1 12.701 0.805 0.982 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 8.343 -0.502 0.427 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 10.659 1.631 1.855 0.00 0.00 +0.053 A ATOM 45 C LIG 1 11.014 2.663 2.702 0.00 0.00 +0.014 A ATOM 46 C LIG 1 9.979 3.334 3.364 0.00 0.00 +0.004 A ATOM 47 C LIG 1 8.633 2.960 3.168 0.00 0.00 +0.046 A BRANCH 40 48 ATOM 48 C LIG 1 11.044 -1.185 -0.501 0.00 0.00 +0.171 C ATOM 49 C LIG 1 11.798 -0.598 -1.693 0.00 0.00 +0.240 C ATOM 50 O LIG 1 11.342 0.317 -2.378 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 13.040 -1.115 -1.956 0.00 0.00 -0.255 N ATOM 52 H LIG 1 13.517 -0.716 -2.754 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 13.865 -1.763 -1.072 0.00 0.00 +0.219 C ATOM 54 O LIG 1 15.049 -1.947 -1.340 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 13.268 -2.178 0.250 0.00 0.00 +0.098 C ATOM 56 C LIG 1 11.762 -2.353 0.172 0.00 0.00 +0.041 C ENDBRANCH 40 48 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 15 23 BRANCH 6 57 ATOM 57 C LIG 1 -5.333 1.459 0.525 0.00 0.00 +0.130 C BRANCH 57 58 ATOM 58 C LIG 1 -5.546 1.007 1.955 0.00 0.00 +0.215 C ATOM 59 N LIG 1 -6.803 1.090 2.492 0.00 0.00 -0.315 N ATOM 60 H LIG 1 -6.831 0.658 3.408 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 -4.617 0.654 2.681 0.00 0.00 -0.276 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.043 1.097 1.729 0.00 0.00 +0.105 C BRANCH 62 63 ATOM 63 C LIG 1 -9.254 1.278 2.641 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 C LIG 1 -10.578 1.321 1.864 0.00 0.00 +0.086 C BRANCH 64 65 ATOM 65 N LIG 1 -10.813 0.134 1.028 0.00 0.00 -0.300 NA ATOM 66 C LIG 1 -11.934 0.350 0.088 0.00 0.00 +0.100 C ATOM 67 C LIG 1 -13.342 0.294 0.731 0.00 0.00 +0.099 C ATOM 68 N LIG 1 -13.613 -0.910 1.540 0.00 0.00 -0.303 NA ATOM 69 C LIG 1 -13.861 -2.077 0.693 0.00 0.00 +0.105 C ATOM 70 C LIG 1 -12.486 -1.151 2.464 0.00 0.00 +0.099 C ATOM 71 C LIG 1 -11.082 -1.091 1.812 0.00 0.00 +0.100 C ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 59 62 ENDBRANCH 57 58 ENDBRANCH 6 57 TORSDOF 17