REMARK Name = BDB001453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.201 0.806 -0.720 0.00 0.00 -0.264 N ATOM 2 C LIG 1 -0.069 1.734 -0.705 0.00 0.00 +0.194 C ATOM 3 C LIG 1 1.212 0.883 -0.670 0.00 0.00 +0.245 C ATOM 4 O LIG 1 1.947 0.867 -1.665 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.526 0.185 0.497 0.00 0.00 -0.265 N ATOM 6 C LIG 1 0.686 0.144 1.658 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.720 0.095 1.604 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.484 0.047 2.788 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.862 0.069 4.029 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.522 0.122 4.107 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -1.999 0.022 5.764 0.00 0.00 -0.044 I ATOM 12 C LIG 1 1.284 0.152 2.934 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.502 -0.018 0.353 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -2.437 -0.816 0.335 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -0.144 2.881 0.304 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.379 3.347 0.790 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.442 4.406 1.700 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.272 5.031 2.117 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.347 6.331 3.241 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.959 4.616 1.620 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.022 3.556 0.710 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.873 0.544 -2.014 0.00 0.00 +0.216 C BRANCH 22 23 ATOM 23 C LIG 1 -1.322 -0.689 -2.724 0.00 0.00 -0.016 A ATOM 24 C LIG 1 -0.266 -0.551 -3.644 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.264 -1.665 -4.301 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -0.253 -2.932 -4.042 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 0.410 -4.304 -4.838 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.292 -3.092 -3.131 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.822 -1.977 -2.475 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 30 O LIG 1 -4.198 0.184 -2.804 0.00 0.00 -0.249 OA ATOM 31 C LIG 1 -3.416 0.639 -1.980 0.00 0.00 +0.330 C BRANCH 31 32 ATOM 32 O LIG 1 -3.896 1.442 -1.000 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 -4.868 1.366 -1.108 0.00 0.00 +0.295 HD ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.772 -0.598 0.495 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 2.511 -2.085 0.452 0.00 0.00 -0.027 A ATOM 36 C LIG 1 2.022 -2.684 -0.714 0.00 0.00 +0.025 A ATOM 37 C LIG 1 1.785 -4.049 -0.713 0.00 0.00 +0.111 A ATOM 38 N LIG 1 1.997 -4.846 0.355 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 2.464 -4.251 1.472 0.00 0.00 +0.111 A ATOM 40 C LIG 1 2.735 -2.894 1.569 0.00 0.00 +0.025 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 7