REMARK Name = BDB013612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 -1.856 -1.191 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.133 -3.119 -1.811 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.231 -3.538 -2.751 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.102 -4.024 -1.524 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.939 -3.689 -0.651 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.982 -2.435 -0.037 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.065 -1.534 -0.316 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.211 -0.826 -1.434 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.351 -0.074 1.181 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -3.737 1.127 0.700 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -4.345 1.713 -0.375 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.905 1.087 -1.491 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -5.465 1.861 -2.523 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.462 3.253 -2.446 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.887 3.880 -1.346 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -4.881 -0.667 -1.757 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -6.072 -1.207 -1.135 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -4.625 -0.879 -3.168 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -3.536 -1.240 -0.913 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -4.327 3.114 -0.323 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.643 -1.294 0.572 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -2.871 0.094 3.297 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.273 -0.067 2.720 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.080 -2.002 0.937 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 2.836 -0.744 0.496 0.00 0.00 -0.039 A ATOM 26 C LIG 1 3.121 0.258 1.443 0.00 0.00 +0.018 A ATOM 27 C LIG 1 3.818 1.372 1.013 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.253 2.556 1.751 0.00 0.00 +0.254 C ATOM 29 N LIG 1 4.892 3.363 0.849 0.00 0.00 -0.234 N ATOM 30 C LIG 1 4.944 2.793 -0.395 0.00 0.00 +0.254 C ATOM 31 O LIG 1 5.468 3.208 -1.410 0.00 0.00 -0.270 OA ATOM 32 O LIG 1 4.063 2.726 2.940 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 4.238 1.517 -0.296 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.987 0.555 -1.251 0.00 0.00 +0.014 A ATOM 35 C LIG 1 3.280 -0.583 -0.845 0.00 0.00 +0.005 A BRANCH 29 36 ATOM 36 C LIG 1 5.522 4.621 1.190 0.00 0.00 +0.113 C ATOM 37 C LIG 1 6.965 4.423 1.627 0.00 0.00 +0.025 C ENDBRANCH 29 36 ENDBRANCH 24 25 BRANCH 24 38 ATOM 38 C LIG 1 3.045 -3.078 1.471 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 4.188 -3.417 0.550 0.00 0.00 +0.306 C ATOM 40 O LIG 1 4.121 -3.771 -0.614 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 5.385 -3.324 1.162 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 6.031 -3.574 0.468 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 24 38 ENDBRANCH 6 24 TORSDOF 9