REMARK Name = BDB011245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.911 -0.566 -0.118 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.288 -0.365 0.570 0.00 0.00 -0.339 N ATOM 3 C LIG 1 1.176 0.155 -0.327 0.00 0.00 +0.057 A ATOM 4 C LIG 1 2.599 0.564 -0.324 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.720 1.096 -1.729 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.501 0.933 -2.455 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.220 1.233 -3.602 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.573 0.346 -1.529 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.740 -0.102 -1.426 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.877 1.721 -2.207 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.918 2.033 -1.407 0.00 0.00 +0.112 A ATOM 12 N LIG 1 6.068 2.658 -1.865 0.00 0.00 -0.315 N ATOM 13 C LIG 1 7.121 2.963 -0.908 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.232 3.046 -3.197 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.224 3.638 -3.614 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.099 2.683 -4.101 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 5.237 3.066 -5.775 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.014 2.063 -3.616 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 3.537 -0.598 -0.033 0.00 0.00 -0.021 A ATOM 20 C LIG 1 3.679 -1.675 -0.927 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.535 -2.739 -0.635 0.00 0.00 +0.020 A ATOM 22 C LIG 1 5.253 -2.743 0.557 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 6.304 -4.055 0.921 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 5.123 -1.690 1.460 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.269 -0.624 1.167 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -2.332 -2.537 0.537 0.00 0.00 +0.129 A ATOM 27 C LIG 1 -2.138 -1.143 0.439 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -3.164 -0.266 0.819 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -4.370 -0.770 1.307 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -4.546 -2.146 1.458 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -3.533 -3.027 1.065 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 -5.458 0.141 1.723 0.00 0.00 +0.247 C ATOM 33 N LIG 1 -5.927 1.084 0.818 0.00 0.00 -0.293 N ATOM 34 C LIG 1 -6.956 2.025 1.260 0.00 0.00 +0.136 C ATOM 35 C LIG 1 -6.987 3.265 0.362 0.00 0.00 +0.179 C ATOM 36 O LIG 1 -7.208 2.977 -1.026 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -6.827 1.651 -1.417 0.00 0.00 +0.179 C ATOM 38 C LIG 1 -5.638 1.099 -0.622 0.00 0.00 +0.136 C ATOM 39 O LIG 1 -5.901 0.021 2.864 0.00 0.00 -0.270 OA ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 -1.481 -4.736 0.144 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -1.301 -3.327 0.096 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 0.594 -0.610 1.980 0.00 0.00 +0.081 C ATOM 43 C LIG 1 -0.390 0.033 2.958 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.824 -2.087 2.292 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 6