REMARK Name = BDB054585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.563 -1.470 2.342 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.237 -0.741 1.070 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.179 0.194 0.666 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.982 0.890 -0.430 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.229 0.649 -1.200 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.142 -0.284 -0.777 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.163 -0.273 -1.702 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.788 0.685 -2.629 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.579 1.254 -2.315 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.897 -0.989 0.386 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.470 -1.105 -1.763 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.901 -2.077 -0.894 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.117 -2.499 -1.365 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.495 -1.874 -2.498 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.488 -1.028 -2.738 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 5.958 -3.532 -0.797 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.483 -3.123 0.557 0.00 0.00 +0.235 C ATOM 18 N LIG 1 7.623 -2.384 0.663 0.00 0.00 -0.310 N ATOM 19 H LIG 1 7.867 -2.156 1.621 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.896 -3.451 1.591 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.441 -1.809 -0.387 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 C LIG 1 8.632 -0.338 -0.171 0.00 0.00 -0.012 A ATOM 23 C LIG 1 7.848 0.592 -0.849 0.00 0.00 +0.115 A ATOM 24 N LIG 1 7.955 1.931 -0.692 0.00 0.00 -0.263 NA ATOM 25 C LIG 1 8.879 2.369 0.188 0.00 0.00 +0.111 A ATOM 26 C LIG 1 9.703 1.530 0.919 0.00 0.00 +0.020 A ATOM 27 C LIG 1 9.574 0.156 0.736 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -1.872 1.844 -0.889 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -1.556 2.281 -1.754 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.042 2.282 -0.366 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -3.971 3.510 -1.129 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -5.186 3.556 -0.011 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -4.944 2.643 0.934 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -3.719 1.911 0.779 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -5.917 2.490 2.077 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -6.943 1.457 1.866 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -7.899 1.782 0.804 0.00 0.00 +0.088 C ATOM 38 C LIG 1 -8.852 0.606 0.541 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -9.944 0.989 -0.456 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -8.073 -0.628 0.055 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -6.621 -0.633 0.533 0.00 0.00 +0.016 C ATOM 42 C LIG 1 -6.458 0.077 1.874 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 9