REMARK Name = BDB003409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.618 2.105 -0.749 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.813 1.205 -0.028 0.00 0.00 +0.309 C ATOM 3 O LIG 1 -3.004 -0.013 0.009 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 -1.741 1.756 0.676 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -1.268 3.108 0.454 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.427 4.039 0.218 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -3.195 3.488 -0.961 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -6.708 0.118 -1.660 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -5.555 0.570 -0.989 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -4.792 1.653 -1.456 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -5.231 2.299 -2.622 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.370 1.865 -3.306 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -7.100 0.779 -2.830 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 -10.739 -2.477 0.348 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -9.455 -2.111 -0.202 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -8.708 -3.287 -0.257 0.00 0.00 +0.140 A ATOM 17 N LIG 1 -7.448 -3.449 -0.693 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 -6.877 -2.298 -1.121 0.00 0.00 +0.123 A ATOM 19 C LIG 1 -7.466 -1.034 -1.149 0.00 0.00 +0.019 A ATOM 20 N LIG 1 -9.470 -4.311 0.223 0.00 0.00 -0.346 N ATOM 21 H LIG 1 -9.145 -5.265 0.287 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 -8.784 -0.958 -0.669 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 -9.656 0.518 -0.582 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -10.698 -3.841 0.593 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 -11.851 -0.940 1.993 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -11.925 -1.607 0.628 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 -0.825 0.832 1.354 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 C LIG 1 0.224 0.188 0.422 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 1.263 1.149 -0.011 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 2.228 0.487 -0.917 0.00 0.00 +0.094 C ATOM 31 C LIG 1 3.192 0.254 0.271 0.00 0.00 +0.047 C ATOM 32 C LIG 1 2.320 1.293 1.015 0.00 0.00 +0.094 C BRANCH 31 33 ATOM 33 C LIG 1 4.747 0.535 0.086 0.00 0.00 -0.041 A ATOM 34 C LIG 1 5.707 -0.425 0.468 0.00 0.00 +0.017 A ATOM 35 C LIG 1 7.052 -0.148 0.295 0.00 0.00 +0.042 A ATOM 36 C LIG 1 8.216 -0.984 0.611 0.00 0.00 +0.248 C ATOM 37 N LIG 1 9.343 -0.227 0.323 0.00 0.00 -0.282 N ATOM 38 C LIG 1 9.000 1.027 -0.333 0.00 0.00 +0.144 C ATOM 39 O LIG 1 8.155 -2.123 1.028 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 7.511 1.044 -0.251 0.00 0.00 -0.018 A ATOM 41 C LIG 1 6.611 2.011 -0.643 0.00 0.00 +0.006 A ATOM 42 C LIG 1 5.243 1.749 -0.469 0.00 0.00 +0.004 A BRANCH 37 43 ATOM 43 C LIG 1 10.700 -0.759 0.279 0.00 0.00 +0.163 C ATOM 44 C LIG 1 10.922 -1.614 -0.979 0.00 0.00 +0.240 C ATOM 45 O LIG 1 10.355 -1.404 -2.051 0.00 0.00 -0.273 OA ATOM 46 N LIG 1 11.900 -2.578 -0.888 0.00 0.00 -0.255 N ATOM 47 H LIG 1 12.069 -3.115 -1.728 0.00 0.00 +0.158 HD ATOM 48 C LIG 1 12.752 -2.818 0.161 0.00 0.00 +0.219 C ATOM 49 O LIG 1 13.680 -3.614 0.051 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 12.544 -1.990 1.407 0.00 0.00 +0.098 C ATOM 51 C LIG 1 11.099 -1.536 1.534 0.00 0.00 +0.041 C ENDBRANCH 37 43 ENDBRANCH 31 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 8