REMARK Name = BDB013601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 -0.079 -2.138 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.937 0.243 -0.944 0.00 0.00 -0.037 A ATOM 3 C LIG 1 0.448 0.193 0.378 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.314 0.483 1.442 0.00 0.00 +0.113 A ATOM 5 N LIG 1 1.091 0.503 2.793 0.00 0.00 -0.129 NA ATOM 6 N LIG 1 2.230 0.824 3.393 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 3.159 0.998 2.433 0.00 0.00 -0.244 N ATOM 8 C LIG 1 2.639 0.806 1.180 0.00 0.00 +0.089 A ATOM 9 C LIG 1 3.165 0.864 -0.113 0.00 0.00 +0.030 A ATOM 10 C LIG 1 2.287 0.574 -1.165 0.00 0.00 +0.006 A BRANCH 7 11 ATOM 11 C LIG 1 4.520 1.315 2.800 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 C LIG 1 5.243 0.180 3.524 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 5.254 -1.149 2.767 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 5.720 -1.046 1.405 0.00 0.00 -0.281 N ATOM 15 H LIG 1 5.163 -1.436 0.654 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 7.012 -0.770 1.074 0.00 0.00 +0.401 C ATOM 17 O LIG 1 7.882 -0.442 1.863 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 7.150 -0.911 -0.263 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 8.428 -0.674 -0.907 0.00 0.00 +0.107 C ATOM 20 C LIG 1 8.167 -0.938 -2.398 0.00 0.00 +0.055 C ATOM 21 C LIG 1 9.493 -1.659 -0.413 0.00 0.00 +0.055 C ATOM 22 C LIG 1 8.872 0.784 -0.739 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 27 ATOM 23 C LIG 1 -4.694 3.402 -2.080 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.516 2.467 -2.080 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -3.606 1.146 -1.601 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.463 0.320 -1.656 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -1.230 0.785 -2.133 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -1.156 2.110 -2.577 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.282 2.936 -2.557 0.00 0.00 +0.004 A BRANCH 25 30 ATOM 30 C LIG 1 -4.894 0.552 -1.060 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 N LIG 1 -4.676 -0.226 0.176 0.00 0.00 -0.169 NA ATOM 32 S LIG 1 -5.241 -1.807 0.250 0.00 0.00 +0.065 S ATOM 33 O LIG 1 -4.687 -2.448 1.422 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -5.044 -2.393 -1.062 0.00 0.00 -0.153 OA ATOM 35 C LIG 1 -6.970 -1.592 0.501 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -7.430 -0.920 1.629 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -8.804 -0.843 1.871 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -9.710 -1.387 0.959 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -9.247 -2.028 -0.189 0.00 0.00 +0.002 A ATOM 40 O LIG 1 -6.612 -0.370 2.572 0.00 0.00 -0.486 OA ATOM 41 C LIG 1 -5.906 0.816 2.167 0.00 0.00 +0.186 C ATOM 42 C LIG 1 -6.791 1.882 1.514 0.00 0.00 +0.053 C ATOM 43 C LIG 1 -7.875 -2.139 -0.417 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -4.576 0.537 1.440 0.00 0.00 +0.154 C ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 1 45 ATOM 45 C LIG 1 -0.246 -1.594 -2.223 0.00 0.00 +0.133 C BRANCH 45 46 ATOM 46 C LIG 1 0.981 -2.377 -2.625 0.00 0.00 +0.306 C ATOM 47 O LIG 1 1.925 -1.932 -3.260 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 0.918 -3.677 -2.255 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 0.100 -3.919 -1.777 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 13