REMARK Name = BDB054589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 1.960 2.497 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.080 1.768 1.022 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.082 1.712 0.267 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.011 1.542 -1.034 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.303 1.418 -1.649 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.435 1.481 -0.876 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.500 1.335 -1.738 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.923 1.187 -2.988 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.553 1.240 -2.928 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.312 1.659 0.488 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.025 1.328 -1.458 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.673 1.480 -0.256 0.00 0.00 +0.118 A ATOM 13 N LIG 1 6.011 1.395 -0.533 0.00 0.00 -0.262 N ATOM 14 N LIG 1 6.277 1.197 -1.839 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 5.064 1.160 -2.400 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 7.107 1.491 0.409 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.579 0.126 0.856 0.00 0.00 +0.239 C ATOM 18 N LIG 1 7.984 -0.693 -0.179 0.00 0.00 -0.281 N ATOM 19 H LIG 1 7.822 -0.364 -1.136 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 7.621 -0.153 2.054 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.516 -1.998 -0.103 0.00 0.00 +0.078 A ATOM 22 C LIG 1 8.792 -2.644 -1.311 0.00 0.00 +0.156 A ATOM 23 C LIG 1 9.317 -3.927 -1.280 0.00 0.00 +0.158 A ATOM 24 N LIG 1 9.582 -4.596 -0.137 0.00 0.00 -0.260 NA ATOM 25 C LIG 1 9.309 -3.949 1.017 0.00 0.00 +0.113 A ATOM 26 C LIG 1 8.784 -2.666 1.087 0.00 0.00 +0.046 A BRANCH 22 27 ATOM 27 O LIG 1 8.536 -1.989 -2.486 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 8.769 -2.571 -3.230 0.00 0.00 +0.292 HD ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 -2.126 1.475 -1.850 0.00 0.00 -0.290 N ATOM 30 H LIG 1 -1.881 1.335 -2.828 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.444 1.557 -1.548 0.00 0.00 +0.091 A ATOM 32 S LIG 1 -4.659 1.427 -2.758 0.00 0.00 +0.027 S ATOM 33 N LIG 1 -5.955 1.612 -1.750 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 -5.516 1.749 -0.496 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -4.089 1.745 -0.342 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 -6.512 1.941 0.621 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -7.051 0.693 1.184 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -7.796 -0.122 0.229 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -8.699 -1.114 0.992 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -9.196 -2.205 0.043 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -8.001 -1.720 2.225 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -6.489 -1.553 2.149 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -6.089 -0.081 1.972 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 9