REMARK Name = BDB059043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.204 0.145 0.617 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.645 1.041 0.781 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.156 -0.844 0.422 0.00 0.00 +0.221 A ATOM 4 N LIG 1 2.432 -0.420 0.422 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 3.422 -1.322 0.252 0.00 0.00 +0.147 A ATOM 6 C LIG 1 3.139 -2.671 0.067 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 4.348 -3.871 -0.166 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 1.811 -3.015 0.078 0.00 0.00 +0.137 A ATOM 9 N LIG 1 0.816 -2.126 0.254 0.00 0.00 -0.221 NA BRANCH 5 10 ATOM 10 N LIG 1 4.781 -0.899 0.233 0.00 0.00 -0.297 N ATOM 11 H LIG 1 5.318 -1.550 0.823 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 5.326 0.407 0.244 0.00 0.00 +0.058 A ATOM 13 C LIG 1 6.649 0.666 0.658 0.00 0.00 +0.110 A ATOM 14 C LIG 1 7.193 1.963 0.624 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.443 3.020 0.122 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.158 2.782 -0.350 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.617 1.492 -0.299 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 7.707 -0.625 1.288 0.00 0.00 +0.001 S ATOM 19 O LIG 1 8.537 -0.021 2.314 0.00 0.00 -0.169 OA ATOM 20 O LIG 1 6.867 -1.766 1.612 0.00 0.00 -0.169 OA BRANCH 18 21 ATOM 21 C LIG 1 8.760 -1.060 -0.104 0.00 0.00 +0.130 C ATOM 22 C LIG 1 7.962 -1.581 -1.293 0.00 0.00 +0.032 C ATOM 23 C LIG 1 9.796 -2.093 0.334 0.00 0.00 +0.032 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -3.400 -0.862 0.585 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -4.015 0.377 0.885 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -3.211 1.506 1.092 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -1.819 1.410 0.995 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -1.200 0.172 0.695 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -2.010 -0.955 0.493 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -3.999 -3.249 0.084 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -4.288 -1.942 0.387 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -5.256 -1.651 0.490 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.895 -3.754 -0.064 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.175 -5.373 -0.335 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -5.242 -4.064 -0.057 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -5.442 0.415 0.981 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -5.842 0.598 2.385 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -6.073 1.387 0.052 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -5.937 0.947 -1.428 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -6.606 1.777 -2.448 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -8.057 1.800 -2.302 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.057 3.127 -2.521 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 -0.948 2.463 1.178 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.510 3.729 1.494 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13