REMARK Name = BDB022263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 1.361 -0.872 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -2.103 0.787 -0.971 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.018 0.796 0.102 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -4.356 0.168 -0.043 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.246 0.370 0.943 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.939 1.076 2.181 0.00 0.00 +0.037 A ATOM 7 N LIG 1 -3.610 1.464 2.395 0.00 0.00 -0.344 N ATOM 8 C LIG 1 -3.120 1.975 3.676 0.00 0.00 +0.149 C ATOM 9 C LIG 1 -5.962 1.289 3.027 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -2.666 1.417 1.325 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -1.386 1.995 1.409 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -0.485 1.957 0.337 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.045 1.260 -1.969 0.00 0.00 -0.313 N ATOM 14 H LIG 1 -0.443 1.214 -2.859 0.00 0.00 +0.152 HD BRANCH 13 21 ATOM 15 C LIG 1 2.087 1.712 -3.249 0.00 0.00 +0.083 A ATOM 16 C LIG 1 3.482 1.739 -3.265 0.00 0.00 +0.147 A ATOM 17 CL LIG 1 4.394 2.237 -4.642 0.00 0.00 -0.061 Cl ATOM 18 N LIG 1 4.276 1.382 -2.233 0.00 0.00 -0.229 NA ATOM 19 C LIG 1 3.649 0.964 -1.111 0.00 0.00 +0.129 A ATOM 20 C LIG 1 2.264 0.907 -0.989 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.454 1.279 -2.069 0.00 0.00 +0.052 A BRANCH 19 22 ATOM 22 C LIG 1 4.490 0.595 0.076 0.00 0.00 +0.265 C ATOM 23 N LIG 1 5.809 0.193 -0.101 0.00 0.00 -0.291 N ATOM 24 C LIG 1 6.666 -0.146 1.041 0.00 0.00 +0.102 C ATOM 25 C LIG 1 7.980 -0.607 0.394 0.00 0.00 +0.026 C ATOM 26 C LIG 1 7.525 -1.192 -0.933 0.00 0.00 +0.021 C ATOM 27 C LIG 1 6.412 -0.244 -1.355 0.00 0.00 +0.108 C ATOM 28 O LIG 1 3.978 0.668 1.194 0.00 0.00 -0.268 OA BRANCH 24 29 ATOM 29 C LIG 1 6.896 1.003 2.034 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 O LIG 1 7.866 0.610 3.012 0.00 0.00 -0.381 OA ATOM 31 C LIG 1 8.072 1.633 3.977 0.00 0.00 +0.194 C ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 19 22 BRANCH 15 33 ATOM 32 C LIG 1 0.676 2.457 -5.351 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.319 2.117 -4.396 0.00 0.00 -0.065 C ENDBRANCH 15 33 ENDBRANCH 13 21 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 N LIG 1 -4.645 -0.535 -1.218 0.00 0.00 -0.331 N ATOM 35 H LIG 1 -5.641 -0.379 -1.423 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.508 -2.033 -1.303 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -4.222 -2.357 -2.781 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -3.349 -2.562 -0.443 0.00 0.00 +0.039 C BRANCH 36 39 ATOM 39 C LIG 1 -5.840 -2.724 -0.930 0.00 0.00 +0.151 A ATOM 40 N LIG 1 -6.976 -1.996 -1.071 0.00 0.00 -0.238 NA ATOM 41 C LIG 1 -8.134 -2.622 -0.788 0.00 0.00 +0.114 A ATOM 42 C LIG 1 -8.210 -3.933 -0.385 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -7.010 -4.594 -0.290 0.00 0.00 +0.114 A ATOM 44 N LIG 1 -5.822 -4.024 -0.562 0.00 0.00 -0.238 NA ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9