REMARK Name = BDB029245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.556 -2.019 -0.648 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.083 -1.394 -1.744 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.069 -0.531 -1.314 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.794 0.223 -2.318 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.366 -0.049 -3.625 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.333 -0.935 -3.894 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.035 0.640 -4.709 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.689 1.020 -2.050 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.128 -0.613 0.107 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.661 -1.615 -3.011 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.178 -1.551 0.483 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.944 0.102 1.076 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.534 -0.580 2.155 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.303 0.098 3.121 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.481 1.478 2.989 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.896 2.149 1.914 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.072 3.475 1.806 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.132 1.480 0.964 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.869 -0.722 4.233 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.682 -1.932 4.300 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.603 -0.086 5.186 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.991 -0.624 5.947 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.769 0.912 5.135 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.215 2.212 3.889 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.198 3.139 3.575 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.503 -3.020 -0.683 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.189 -1.589 -1.690 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.549 -1.447 -2.386 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.126 -2.392 -0.605 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.608 -2.629 0.354 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.638 -0.161 -1.314 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.678 0.686 -2.368 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.599 0.759 -3.180 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.442 0.025 -2.997 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.138 0.220 -4.106 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.377 -0.841 -1.903 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.496 -0.928 -1.069 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 8.659 2.718 2.104 0.00 0.00 +0.104 C ATOM 39 N LIG 1 8.020 1.419 1.929 0.00 0.00 -0.304 NA ATOM 40 C LIG 1 8.175 0.941 0.533 0.00 0.00 +0.093 C ATOM 41 C LIG 1 6.694 0.494 0.580 0.00 0.00 +0.013 C ATOM 42 C LIG 1 5.843 0.716 -0.669 0.00 0.00 +0.116 C ATOM 43 N LIG 1 4.753 -0.245 -0.524 0.00 0.00 -0.315 N ATOM 44 C LIG 1 4.901 -1.076 0.660 0.00 0.00 +0.107 C ATOM 45 C LIG 1 6.381 -0.935 1.022 0.00 0.00 +0.030 C ATOM 46 C LIG 1 6.563 1.575 1.693 0.00 0.00 +0.093 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7