REMARK Name = BDB023827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.315 1.955 0.186 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.594 2.735 -0.752 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.452 3.196 -0.124 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.440 3.933 -0.654 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.672 4.248 -1.892 0.00 0.00 +0.115 A ATOM 6 C LIG 1 0.237 5.059 -2.768 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.689 5.465 -3.914 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.707 4.340 -3.991 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -1.793 3.874 -2.635 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.472 2.744 1.168 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.812 3.076 -2.144 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -3.781 2.710 -2.800 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.608 1.998 1.376 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 -4.543 -0.186 -0.158 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -5.751 -0.866 -0.369 0.00 0.00 +0.205 A ATOM 16 C LIG 1 -6.955 -0.151 -0.439 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -6.965 1.231 -0.239 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.759 1.910 -0.009 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -4.546 1.209 0.017 0.00 0.00 +0.031 A BRANCH 17 20 ATOM 20 C LIG 1 -8.216 2.017 -0.337 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.013 1.889 -1.255 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.427 2.932 0.664 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.324 3.398 0.660 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.896 2.922 1.524 0.00 0.00 +0.145 HD ENDBRANCH 17 20 BRANCH 14 26 ATOM 25 C LIG 1 -3.075 -1.581 0.969 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -3.340 -0.848 -0.224 0.00 0.00 -0.491 OA ENDBRANCH 14 26 BRANCH 15 27 ATOM 27 O LIG 1 -5.744 -2.222 -0.586 0.00 0.00 -0.488 OA ATOM 28 C LIG 1 -6.267 -2.926 0.543 0.00 0.00 +0.277 C ENDBRANCH 15 27 BRANCH 16 29 ATOM 29 O LIG 1 -8.115 -0.825 -0.710 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.864 -1.579 -1.271 0.00 0.00 +0.292 HD ENDBRANCH 16 29 ENDBRANCH 1 19 BRANCH 10 31 ATOM 31 C LIG 1 -0.423 2.973 2.147 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 0.604 1.855 2.142 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.223 1.663 0.919 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.935 2.283 0.159 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 0.838 1.229 3.169 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.124 0.628 0.550 0.00 0.00 +0.060 A ATOM 37 C LIG 1 2.529 0.527 -0.786 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.984 1.639 -1.988 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 3.377 -0.516 -1.139 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.776 -0.642 -2.419 0.00 0.00 -0.182 F ATOM 41 N LIG 1 3.840 -1.447 -0.279 0.00 0.00 -0.203 NA ATOM 42 C LIG 1 3.456 -1.345 1.007 0.00 0.00 +0.126 A ATOM 43 C LIG 1 2.609 -0.321 1.450 0.00 0.00 +0.068 A BRANCH 42 44 ATOM 44 N LIG 1 3.888 -2.283 1.958 0.00 0.00 -0.310 N ATOM 45 C LIG 1 3.691 -3.717 1.608 0.00 0.00 +0.086 C ATOM 46 C LIG 1 2.267 -4.016 1.129 0.00 0.00 +0.029 C ATOM 47 C LIG 1 4.763 -4.263 0.625 0.00 0.00 +0.107 C ATOM 48 N LIG 1 6.147 -4.022 1.102 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 6.340 -2.578 1.374 0.00 0.00 +0.104 C ATOM 50 C LIG 1 5.289 -2.015 2.371 0.00 0.00 +0.122 C BRANCH 48 51 ATOM 51 C LIG 1 7.100 -4.649 0.151 0.00 0.00 +0.108 C ATOM 52 C LIG 1 7.473 -3.802 -1.074 0.00 0.00 +0.181 C ATOM 53 O LIG 1 8.730 -3.398 -0.456 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 8.566 -4.428 0.558 0.00 0.00 +0.181 C ENDBRANCH 48 51 ENDBRANCH 42 44 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 10