REMARK Name = BDB019485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.598 2.956 -1.100 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.146 1.719 -0.676 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.278 0.999 -0.235 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.079 -0.323 0.253 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.239 -0.845 0.274 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.359 -0.123 -0.153 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.382 1.889 -0.422 0.00 0.00 +0.145 A ATOM 8 C LIG 1 1.156 1.177 -0.633 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.948 3.081 -0.934 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.713 -0.702 -0.088 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.627 -0.587 -1.135 0.00 0.00 +0.121 A ATOM 12 N LIG 1 4.895 -1.073 -1.126 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 5.316 -1.744 -0.034 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.471 -1.907 1.065 0.00 0.00 +0.044 A ATOM 15 C LIG 1 3.174 -1.388 1.038 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 6.630 -2.246 0.024 0.00 0.00 -0.313 N ATOM 17 C LIG 1 6.672 -3.717 0.135 0.00 0.00 +0.122 C ATOM 18 C LIG 1 8.135 -4.215 0.255 0.00 0.00 +0.103 C ATOM 19 N LIG 1 9.068 -3.730 -0.788 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 8.826 -4.384 -2.074 0.00 0.00 +0.105 C ATOM 21 C LIG 1 8.938 -2.258 -0.895 0.00 0.00 +0.103 C ATOM 22 C LIG 1 7.492 -1.730 -1.060 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.143 -1.236 0.773 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.400 -0.736 0.991 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.596 0.240 0.795 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.870 -2.411 1.022 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.421 -1.534 1.628 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.714 -0.786 1.688 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -5.848 0.256 2.750 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -4.939 0.528 3.530 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 -7.054 0.917 2.813 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -7.112 1.633 3.529 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -8.114 0.699 1.965 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -9.333 1.548 2.155 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -7.999 -0.240 1.015 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.787 -1.024 0.908 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 -6.777 -1.947 -0.115 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.373 -3.188 0.286 0.00 0.00 +0.229 C BRANCH 38 39 ATOM 39 C LIG 1 -7.220 -4.205 -0.844 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -5.760 -4.469 -1.193 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 41 ATOM 41 S LIG 1 0.406 4.250 -1.584 0.00 0.00 +0.061 S ATOM 42 O LIG 1 -0.507 5.289 -2.027 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 1.349 3.639 -2.500 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 1.323 4.902 -0.158 0.00 0.00 +0.112 C ATOM 45 C LIG 1 0.508 5.800 0.750 0.00 0.00 +0.034 C ATOM 46 C LIG 1 0.906 4.429 1.216 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 47 C LIG 1 2.749 5.222 -0.476 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 3.408 6.466 -2.557 0.00 0.00 +0.004 C ATOM 49 C LIG 1 2.956 6.465 -1.297 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 BRANCH 7 50 ATOM 50 O LIG 1 -3.674 1.661 -0.138 0.00 0.00 -0.505 OA ATOM 51 H LIG 1 -4.229 2.411 -0.421 0.00 0.00 +0.292 HD ENDBRANCH 7 50 TORSDOF 13