REMARK Name = BDB036346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.995 0.475 1.737 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.750 0.990 3.018 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.512 1.596 3.344 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.479 1.665 2.360 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.878 2.487 2.969 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.189 2.708 4.508 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.286 1.121 1.063 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.083 2.195 4.577 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.968 0.529 0.791 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.366 -0.123 1.415 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 3.904 0.226 0.012 0.00 0.00 -0.033 A ATOM 12 C LIG 1 4.205 1.572 -0.344 0.00 0.00 -0.023 A ATOM 13 C LIG 1 3.982 2.733 0.587 0.00 0.00 +0.046 C ATOM 14 C LIG 1 4.655 1.814 -1.646 0.00 0.00 +0.070 A ATOM 15 N LIG 1 4.913 3.065 -2.256 0.00 0.00 -0.262 N ATOM 16 H LIG 1 5.455 3.693 -1.667 0.00 0.00 +0.168 HD ATOM 17 N LIG 1 5.429 2.804 -3.563 0.00 0.00 -0.161 NA ATOM 18 H LIG 1 6.438 2.990 -3.586 0.00 0.00 +0.168 HD ATOM 19 N LIG 1 5.250 1.389 -3.821 0.00 0.00 -0.251 N ATOM 20 C LIG 1 4.404 1.068 -4.974 0.00 0.00 +0.151 C ATOM 21 C LIG 1 4.806 0.805 -2.607 0.00 0.00 +0.086 A ATOM 22 C LIG 1 4.560 -0.508 -2.258 0.00 0.00 +0.065 A ATOM 23 CL LIG 1 4.837 -1.833 -3.324 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.112 -0.788 -0.958 0.00 0.00 +0.026 A ENDBRANCH 10 11 BRANCH 10 25 ATOM 25 C LIG 1 3.474 -1.584 1.902 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 C LIG 1 2.368 -2.511 1.451 0.00 0.00 +0.308 C ATOM 27 O LIG 1 1.833 -2.497 0.353 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 2.103 -3.415 2.438 0.00 0.00 -0.465 OA BRANCH 28 30 ATOM 29 C LIG 1 -0.281 -3.794 2.529 0.00 0.00 +0.048 C ATOM 30 C LIG 1 1.070 -4.369 2.148 0.00 0.00 +0.229 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 10 BRANCH 7 31 ATOM 31 C LIG 1 -1.316 1.200 -0.054 0.00 0.00 +0.121 C BRANCH 31 32 ATOM 32 N LIG 1 -2.602 0.554 0.273 0.00 0.00 -0.286 NA ATOM 33 C LIG 1 -2.485 -0.925 0.271 0.00 0.00 +0.106 C ATOM 34 C LIG 1 -3.148 -1.498 1.533 0.00 0.00 +0.031 C ATOM 35 C LIG 1 -2.961 -1.615 -0.997 0.00 0.00 +0.100 A ATOM 36 C LIG 1 -4.294 -1.559 -1.398 0.00 0.00 +0.144 A ATOM 37 C LIG 1 -4.686 -2.268 -2.530 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -3.737 -2.969 -3.264 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.426 -2.945 -2.824 0.00 0.00 +0.111 A ATOM 40 O LIG 1 -5.272 -0.910 -0.712 0.00 0.00 -0.486 OA ATOM 41 C LIG 1 -5.072 0.490 -0.412 0.00 0.00 +0.187 C ATOM 42 N LIG 1 -2.020 -2.289 -1.716 0.00 0.00 -0.255 NA ATOM 43 C LIG 1 -3.653 1.079 -0.622 0.00 0.00 +0.130 C BRANCH 41 44 ATOM 44 C LIG 1 -6.132 1.233 -1.253 0.00 0.00 +0.042 C ATOM 45 C LIG 1 -6.308 2.701 -0.898 0.00 0.00 +0.007 C ENDBRANCH 41 44 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 9