REMARK Name = BDB030656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 0.130 -0.145 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.458 -0.955 0.678 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.501 -1.921 0.995 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.206 -1.860 0.478 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.634 -2.843 0.826 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.181 -0.822 -0.367 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -0.754 0.181 -0.674 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.769 -1.044 1.142 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.065 -1.355 2.546 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.894 -2.653 2.762 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.013 -3.892 2.964 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.968 -2.933 1.773 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -7.181 -2.186 2.127 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.570 -2.627 0.372 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.768 -3.773 -0.258 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.851 -1.269 0.169 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 1.489 -0.750 -0.907 0.00 0.00 -0.216 N ATOM 18 N LIG 1 1.861 0.275 -1.720 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.125 0.105 -2.076 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 3.579 -1.046 -1.490 0.00 0.00 +0.167 A ATOM 21 C LIG 1 2.557 -1.601 -0.750 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 4.932 -1.554 -1.657 0.00 0.00 +0.266 C ATOM 23 N LIG 1 5.723 -0.745 -2.444 0.00 0.00 -0.310 N ATOM 24 H LIG 1 5.249 0.014 -2.923 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.316 -2.597 -1.140 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.049 -1.132 -2.881 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 C LIG 1 8.000 0.058 -2.928 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 8.338 0.685 -1.566 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 N LIG 1 9.211 -0.184 -0.761 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 10.294 0.581 -0.098 0.00 0.00 +0.112 C ATOM 31 C LIG 1 9.812 1.448 1.076 0.00 0.00 +0.175 C ATOM 32 O LIG 1 9.155 0.651 2.068 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 8.043 -0.048 1.495 0.00 0.00 +0.175 C ATOM 34 C LIG 1 8.472 -0.916 0.297 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 36 ATOM 35 C LIG 1 -2.890 2.321 -1.057 0.00 0.00 +0.250 C ATOM 36 N LIG 1 -2.999 1.162 -0.326 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -3.829 1.026 0.243 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -1.948 2.654 -1.765 0.00 0.00 -0.270 OA BRANCH 35 43 ATOM 39 C LIG 1 -6.810 4.700 1.218 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -5.969 4.345 0.023 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.827 3.525 0.120 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -4.351 2.944 1.686 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.087 3.209 -1.034 0.00 0.00 +0.057 A ATOM 44 C LIG 1 -4.465 3.748 -2.277 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -5.557 4.604 -2.385 0.00 0.00 +0.061 A ATOM 46 C LIG 1 -6.321 4.850 -1.236 0.00 0.00 +0.148 A ATOM 47 F LIG 1 -7.416 5.622 -1.353 0.00 0.00 -0.203 F BRANCH 45 48 ATOM 48 N LIG 1 -6.000 5.021 -3.649 0.00 0.00 -0.356 N ATOM 49 H LIG 1 -5.262 5.139 -4.337 0.00 0.00 +0.142 HD ATOM 50 H LIG 1 -6.626 5.824 -3.605 0.00 0.00 +0.142 HD ENDBRANCH 45 48 ENDBRANCH 35 43 ENDBRANCH 1 36 TORSDOF 10