REMARK Name = BDB049778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.344 -3.402 -2.817 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.034 -3.887 -2.680 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -1.133 -3.186 -1.877 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -1.523 -1.997 -1.207 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -2.820 -1.511 -1.367 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -3.246 -0.388 -0.785 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -2.388 0.301 -0.025 0.00 0.00 +0.223 A ATOM 8 N LIG 1 -1.129 -0.085 0.197 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 -0.697 -1.224 -0.375 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -3.711 -2.221 -2.162 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.516 -3.681 -3.777 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.183 -4.143 -3.611 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 2 13 ATOM 13 O LIG 1 -1.740 -5.043 -3.354 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -0.384 -5.466 -3.385 0.00 0.00 +0.277 C ENDBRANCH 2 13 BRANCH 7 15 ATOM 15 N LIG 1 -2.754 1.490 0.612 0.00 0.00 -0.269 N ATOM 16 H LIG 1 -1.951 1.820 1.134 0.00 0.00 +0.156 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.942 2.129 0.582 0.00 0.00 +0.121 A ATOM 18 N LIG 1 -4.124 3.293 1.281 0.00 0.00 -0.264 N ATOM 19 H LIG 1 -3.450 3.780 1.858 0.00 0.00 +0.190 HD ATOM 20 N LIG 1 -5.354 3.820 1.163 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 -5.989 2.962 0.355 0.00 0.00 +0.062 A ATOM 22 C LIG 1 -7.401 3.198 -0.026 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -5.149 1.892 -0.033 0.00 0.00 +0.068 A ENDBRANCH 15 17 ENDBRANCH 7 15 BRANCH 9 24 ATOM 24 N LIG 1 0.626 -1.673 -0.110 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.578 -2.612 0.272 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.694 -0.940 0.453 0.00 0.00 +0.032 A ATOM 27 C LIG 1 2.711 -1.620 1.135 0.00 0.00 +0.024 A ATOM 28 C LIG 1 3.820 -0.939 1.658 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.962 0.447 1.494 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.959 1.117 0.776 0.00 0.00 +0.012 A ATOM 31 C LIG 1 1.852 0.434 0.255 0.00 0.00 +0.024 A BRANCH 29 32 ATOM 32 C LIG 1 5.104 1.226 2.022 0.00 0.00 +0.109 A ATOM 33 S LIG 1 6.379 0.492 2.919 0.00 0.00 -0.067 S ATOM 34 C LIG 1 7.160 2.013 3.092 0.00 0.00 +0.040 A ATOM 35 C LIG 1 6.396 2.987 2.453 0.00 0.00 +0.079 A ATOM 36 C LIG 1 6.848 4.322 2.467 0.00 0.00 +0.029 A ATOM 37 C LIG 1 8.045 4.644 3.115 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.792 3.655 3.746 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.364 2.324 3.746 0.00 0.00 +0.017 A ATOM 40 N LIG 1 5.236 2.529 1.853 0.00 0.00 -0.239 NA ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7