REMARK Name = BDB045069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.598 3.313 0.758 0.00 0.00 +0.146 A ATOM 2 C LIG 1 0.108 2.070 0.431 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -1.025 1.460 0.835 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -1.683 1.951 1.441 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.461 0.254 0.277 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.831 -0.225 0.700 0.00 0.00 +0.162 C ATOM 7 N LIG 1 -3.444 -1.064 -0.306 0.00 0.00 -0.254 N ATOM 8 C LIG 1 -4.826 -1.177 -0.278 0.00 0.00 +0.404 C ATOM 9 O LIG 1 -5.544 -0.481 0.427 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.626 -2.088 -0.940 0.00 0.00 +0.190 C ATOM 11 C LIG 1 -1.203 -1.655 -1.243 0.00 0.00 +0.179 C ATOM 12 O LIG 1 -0.481 -2.337 -1.969 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -0.683 -0.417 -0.608 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.723 0.037 -1.005 0.00 0.00 +0.123 C ATOM 15 C LIG 1 0.984 1.433 -0.477 0.00 0.00 +0.007 A ATOM 16 C LIG 1 2.015 2.320 -0.710 0.00 0.00 +0.089 A ATOM 17 N LIG 1 1.778 3.442 0.045 0.00 0.00 -0.354 N ATOM 18 H LIG 1 2.370 4.263 0.084 0.00 0.00 +0.166 HD ENDROOT BRANCH 14 19 ATOM 19 C LIG 1 1.814 -0.884 -0.529 0.00 0.00 +0.118 A ATOM 20 O LIG 1 2.689 -1.337 -1.475 0.00 0.00 -0.452 OA ATOM 21 C LIG 1 3.593 -2.149 -0.849 0.00 0.00 +0.169 A ATOM 22 C LIG 1 3.296 -2.206 0.500 0.00 0.00 +0.057 A ATOM 23 C LIG 1 2.159 -1.391 0.708 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 S LIG 1 4.870 -2.941 -1.733 0.00 0.00 -0.014 S BRANCH 24 25 ATOM 25 C LIG 1 6.184 -2.184 -0.912 0.00 0.00 +0.175 A ATOM 26 N LIG 1 6.837 -1.137 -1.492 0.00 0.00 -0.333 N ATOM 27 H LIG 1 6.613 -0.736 -2.390 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 7.824 -0.732 -0.630 0.00 0.00 +0.067 A ATOM 29 C LIG 1 7.705 -1.600 0.454 0.00 0.00 +0.090 A ATOM 30 C LIG 1 8.583 -1.462 1.538 0.00 0.00 +0.030 A ATOM 31 C LIG 1 9.552 -0.452 1.494 0.00 0.00 +0.002 A ATOM 32 C LIG 1 9.646 0.405 0.394 0.00 0.00 +0.002 A ATOM 33 C LIG 1 8.780 0.283 -0.700 0.00 0.00 +0.028 A ATOM 34 N LIG 1 6.683 -2.499 0.260 0.00 0.00 -0.222 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 14 19 BRANCH 1 35 ATOM 35 C LIG 1 0.113 4.360 1.618 0.00 0.00 +0.357 C ATOM 36 O LIG 1 0.686 5.427 1.794 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.068 3.997 2.195 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -2.508 5.941 2.290 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -1.652 4.967 3.077 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 8 40 ATOM 40 O LIG 1 -5.277 -2.148 -1.112 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.695 -2.432 -1.241 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -6.770 -3.573 -2.266 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -7.288 -2.925 0.084 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -7.457 -1.224 -1.797 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 8