REMARK Name = BDB036082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.422 -0.713 2.227 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.333 -1.454 1.436 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.864 -2.453 0.579 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.497 -2.719 0.500 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.395 -1.980 1.278 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.055 -0.986 2.153 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.834 -2.283 1.198 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.591 -1.590 0.262 0.00 0.00 -0.295 N ATOM 9 C LIG 1 3.994 -1.962 0.070 0.00 0.00 +0.123 C ATOM 10 C LIG 1 4.376 -1.988 -1.423 0.00 0.00 +0.104 C ATOM 11 N LIG 1 4.056 -0.755 -2.168 0.00 0.00 -0.289 NA ATOM 12 C LIG 1 3.161 0.156 -1.435 0.00 0.00 +0.104 C ATOM 13 C LIG 1 2.052 -0.596 -0.674 0.00 0.00 +0.123 C ATOM 14 O LIG 1 2.276 -3.145 1.953 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 5.224 -0.085 -2.741 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 C LIG 1 6.204 0.367 -1.741 0.00 0.00 -0.081 C ATOM 17 C LIG 1 7.007 0.717 -0.917 0.00 0.00 -0.065 C BRANCH 17 18 ATOM 18 C LIG 1 7.948 1.122 0.079 0.00 0.00 +0.030 A ATOM 19 C LIG 1 9.302 0.868 -0.057 0.00 0.00 -0.003 A ATOM 20 C LIG 1 10.050 0.173 -1.143 0.00 0.00 +0.146 C ATOM 21 N LIG 1 11.438 0.310 -0.719 0.00 0.00 -0.282 N ATOM 22 C LIG 1 11.540 0.866 0.543 0.00 0.00 +0.248 C ATOM 23 O LIG 1 12.529 0.988 1.237 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 10.188 1.268 0.942 0.00 0.00 +0.043 A ATOM 25 C LIG 1 9.782 1.919 2.092 0.00 0.00 +0.013 A ATOM 26 C LIG 1 8.419 2.181 2.233 0.00 0.00 +0.002 A ATOM 27 C LIG 1 7.510 1.785 1.234 0.00 0.00 +0.017 A BRANCH 21 28 ATOM 28 C LIG 1 12.515 -0.370 -1.432 0.00 0.00 +0.163 C ATOM 29 C LIG 1 12.868 -1.684 -0.734 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.041 -2.582 -0.571 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.146 -1.821 -0.258 0.00 0.00 -0.255 N ATOM 32 H LIG 1 14.359 -2.703 0.188 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 15.142 -0.882 -0.205 0.00 0.00 +0.219 C ATOM 34 O LIG 1 16.240 -1.161 0.272 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.820 0.497 -0.720 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.729 0.492 -1.775 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 17 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 37 ATOM 37 N LIG 1 -3.698 -1.120 1.571 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -3.857 -0.386 2.254 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -4.785 -1.629 0.878 0.00 0.00 +0.235 C ATOM 40 O LIG 1 -4.737 -2.508 0.020 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.102 -0.920 1.288 0.00 0.00 +0.149 C ATOM 42 C LIG 1 -6.122 0.520 0.720 0.00 0.00 +0.061 C ATOM 43 C LIG 1 -7.551 0.661 0.124 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -7.639 1.751 -0.904 0.00 0.00 -0.017 A ATOM 45 C LIG 1 -8.337 2.835 -0.363 0.00 0.00 +0.032 A ATOM 46 C LIG 1 -8.468 4.024 -1.058 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -7.926 4.096 -2.341 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -7.247 3.003 -2.902 0.00 0.00 +0.020 A ATOM 49 CL LIG 1 -8.081 5.553 -3.248 0.00 0.00 -0.083 Cl ATOM 50 N LIG 1 -8.781 2.625 0.972 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -8.162 3.145 1.594 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -7.094 1.817 -2.178 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -8.626 1.161 1.129 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -7.775 -0.780 -0.392 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -7.289 -1.614 0.723 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -8.008 -1.722 1.436 0.00 0.00 +0.123 HD BRANCH 42 57 ATOM 57 C LIG 1 -5.614 1.616 1.644 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -4.826 2.649 1.106 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -4.535 2.636 -0.204 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -4.325 3.676 1.907 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -3.353 4.927 1.231 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -4.606 3.693 3.271 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -5.385 2.680 3.826 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -5.886 1.652 3.021 0.00 0.00 +0.007 A ENDBRANCH 42 57 BRANCH 54 65 ATOM 65 C LIG 1 -9.212 -1.143 -0.818 0.00 0.00 +0.025 C BRANCH 65 66 ATOM 66 C LIG 1 -9.395 -2.416 -1.697 0.00 0.00 -0.036 C ATOM 67 C LIG 1 -10.908 -2.604 -1.943 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -8.856 -3.683 -1.014 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -8.703 -2.247 -3.062 0.00 0.00 +0.010 C ENDBRANCH 65 66 ENDBRANCH 54 65 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 1 71 ATOM 70 C LIG 1 -1.105 1.057 3.803 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -1.991 0.257 3.025 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11