REMARK Name = BDB033161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.007 -1.516 2.085 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.104 -0.670 2.217 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.279 -1.277 2.623 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.421 -2.598 2.841 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.311 -3.322 2.659 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.108 -2.848 2.306 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.772 -1.070 -0.152 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.202 -2.351 0.299 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.417 -2.253 1.610 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.320 -1.197 1.473 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.944 -1.655 0.714 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.732 -0.991 1.742 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.633 -1.122 2.682 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.909 0.146 1.031 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.721 -0.044 -0.254 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.924 -0.659 0.671 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.646 0.699 -0.705 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.103 0.135 0.623 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.872 0.781 0.962 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.791 0.471 0.061 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.278 0.141 -1.361 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.513 0.959 -1.709 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.331 1.994 -0.465 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.807 2.659 0.112 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.962 1.978 -0.064 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.266 0.697 0.532 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.206 3.223 0.628 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 12.226 2.085 -1.591 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.713 2.072 -1.685 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.150 0.692 2.065 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.448 1.280 1.040 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.573 0.948 -0.318 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -2.804 1.611 -1.280 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.964 2.644 -0.885 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.235 3.289 -1.803 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.874 3.026 0.450 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -2.617 2.344 1.414 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.479 -0.112 -0.799 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.874 -0.001 -0.575 0.00 0.00 -0.290 N ATOM 40 O LIG 1 -3.954 -1.066 -1.371 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.613 -1.237 -0.949 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.879 -1.398 -2.444 0.00 0.00 +0.182 C ATOM 43 O LIG 1 -8.270 -1.127 -2.673 0.00 0.00 -0.378 OA ATOM 44 C LIG 1 -8.961 -1.155 -1.421 0.00 0.00 +0.162 C ATOM 45 C LIG 1 -7.967 -1.504 -0.335 0.00 0.00 +0.053 C ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -6.496 1.352 -0.517 0.00 0.00 +0.071 C ATOM 47 C LIG 1 -6.955 1.868 -1.881 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.564 1.536 0.557 0.00 0.00 +0.028 C ENDBRANCH 39 46 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11