REMARK Name = BDB013536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 -4.124 1.224 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.070 -3.237 1.002 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.211 -2.629 -0.237 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.347 -1.799 -0.342 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.187 -1.539 0.752 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.883 -2.134 1.978 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.771 -2.973 2.099 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.665 -2.779 -1.468 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -1.735 -1.747 -1.513 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -1.578 -0.614 -2.749 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -2.134 -1.158 -3.970 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -0.204 -0.149 -2.737 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -2.591 0.737 -2.217 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -3.927 0.597 -1.831 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -4.630 1.756 -1.445 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -4.022 3.016 -1.424 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -2.686 3.149 -1.800 0.00 0.00 +0.039 A ATOM 18 O LIG 1 -4.720 -0.505 -1.728 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -4.249 -1.821 -2.027 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -5.448 -2.743 -1.761 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -1.971 2.010 -2.190 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -3.080 -2.249 -1.119 0.00 0.00 +0.154 C BRANCH 17 23 ATOM 23 C LIG 1 -2.067 4.502 -1.744 0.00 0.00 +0.242 C ATOM 24 O LIG 1 -2.554 5.398 -1.063 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -0.947 4.727 -2.503 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -0.645 5.692 -2.545 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -0.671 4.127 -3.270 0.00 0.00 +0.145 HD ENDBRANCH 17 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 C LIG 1 3.378 -0.594 0.582 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 3.188 0.680 1.418 0.00 0.00 -0.037 A ATOM 30 C LIG 1 4.022 1.012 2.505 0.00 0.00 +0.036 A ATOM 31 C LIG 1 3.763 2.184 3.240 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.415 2.716 4.320 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 3.782 3.827 4.675 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 2.749 3.994 3.826 0.00 0.00 -0.247 N ATOM 35 C LIG 1 1.873 5.125 3.990 0.00 0.00 +0.175 C ATOM 36 C LIG 1 2.689 2.993 2.893 0.00 0.00 +0.089 A ATOM 37 C LIG 1 1.842 2.710 1.819 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.119 1.544 1.093 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 4.711 -1.335 0.813 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.944 -2.401 -0.227 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.589 -2.388 -1.396 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 5.680 -3.424 0.250 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 5.765 -4.036 -0.514 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 5 28 TORSDOF 8