REMARK Name = BDB013439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.804 -2.454 0.691 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.083 -1.695 -0.091 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.444 -1.548 0.236 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.951 -2.230 1.357 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.398 -2.150 1.756 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.071 -2.998 2.136 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.288 -3.099 1.818 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.280 -2.466 0.299 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 -3.597 1.149 0.167 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -4.053 1.282 1.479 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -3.946 0.271 2.424 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -4.452 0.701 3.622 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 -4.885 1.945 3.461 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 -3.372 -0.959 2.068 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -2.946 -1.157 0.741 0.00 0.00 -0.034 A ATOM 16 N LIG 1 -4.645 2.295 2.183 0.00 0.00 -0.243 N ATOM 17 C LIG 1 -5.020 3.599 1.705 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -3.069 -0.102 -0.187 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 -2.566 2.383 -1.537 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -3.709 2.204 -0.696 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 -3.099 -3.692 0.752 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 -2.677 -4.956 0.043 0.00 0.00 +0.306 C ATOM 23 O LIG 1 -2.030 -5.009 -0.991 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.145 -6.071 0.653 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -3.689 -5.899 1.445 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 2.280 -0.641 -0.647 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 1.706 0.728 -0.710 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 1.679 1.477 -2.217 0.00 0.00 +0.065 S ATOM 29 O LIG 1 1.037 2.767 -2.070 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 1.165 0.509 -3.165 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 3.377 1.777 -2.626 0.00 0.00 +0.147 A ATOM 32 C LIG 1 4.387 1.952 -1.675 0.00 0.00 +0.147 A ATOM 33 C LIG 1 5.713 2.071 -2.114 0.00 0.00 +0.047 A ATOM 34 C LIG 1 6.029 2.050 -3.474 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.019 1.895 -4.417 0.00 0.00 +0.002 A ATOM 36 O LIG 1 4.272 1.972 -0.313 0.00 0.00 -0.489 OA ATOM 37 C LIG 1 3.103 2.610 0.201 0.00 0.00 +0.246 C ATOM 38 C LIG 1 3.698 1.752 -3.995 0.00 0.00 +0.032 A ATOM 39 C LIG 1 2.009 1.579 0.469 0.00 0.00 +0.151 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8