REMARK Name = BDB013441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.138 0.294 0.165 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.136 -0.559 0.656 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.798 -1.152 -0.206 0.00 0.00 -0.031 A ATOM 4 C LIG 1 -0.703 -0.913 -1.582 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.299 -0.086 -2.086 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.206 0.523 -1.218 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.071 1.001 1.145 0.00 0.00 +0.060 C BRANCH 7 14 ATOM 8 C LIG 1 5.569 -0.467 0.484 0.00 0.00 +0.147 A ATOM 9 C LIG 1 6.196 0.662 -0.051 0.00 0.00 +0.130 A ATOM 10 C LIG 1 5.556 1.881 -0.228 0.00 0.00 +0.117 A ATOM 11 N LIG 1 6.423 2.787 -0.777 0.00 0.00 -0.129 NA ATOM 12 N LIG 1 7.591 2.183 -0.951 0.00 0.00 -0.065 NA ATOM 13 C LIG 1 4.212 2.025 0.145 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.538 0.928 0.712 0.00 0.00 -0.034 A ATOM 15 N LIG 1 7.457 0.913 -0.523 0.00 0.00 -0.243 N ATOM 16 C LIG 1 8.572 0.006 -0.596 0.00 0.00 +0.175 C ATOM 17 C LIG 1 4.227 -0.297 0.864 0.00 0.00 +0.052 A BRANCH 8 19 ATOM 18 C LIG 1 5.581 -2.799 0.933 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.297 -1.615 0.599 0.00 0.00 -0.493 OA ENDBRANCH 8 19 ENDBRANCH 7 14 BRANCH 7 20 ATOM 20 C LIG 1 1.565 2.423 1.452 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 0.345 2.383 2.340 0.00 0.00 +0.306 C ATOM 22 O LIG 1 -0.808 2.407 1.937 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 0.642 2.288 3.656 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 1.594 2.322 3.868 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 C LIG 1 -1.940 -1.984 0.341 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 N LIG 1 -3.247 -1.282 0.195 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -4.572 -2.348 0.093 0.00 0.00 +0.065 S ATOM 28 O LIG 1 -4.995 -2.691 1.433 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -4.196 -3.393 -0.842 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -5.847 -1.404 -0.685 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -6.277 -0.187 -0.170 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -7.360 0.471 -0.765 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -7.976 -0.057 -1.900 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.523 -1.258 -2.438 0.00 0.00 +0.002 A ATOM 35 O LIG 1 -5.756 0.423 0.929 0.00 0.00 -0.486 OA ATOM 36 C LIG 1 -4.401 0.885 0.800 0.00 0.00 +0.186 C ATOM 37 C LIG 1 -4.055 1.577 -0.522 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -6.466 -1.935 -1.829 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -3.398 -0.192 1.214 0.00 0.00 +0.154 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8