REMARK Name = BDB013440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.225 -1.400 -1.130 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.103 -1.652 -0.761 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.134 -1.689 -1.716 0.00 0.00 -0.031 A ATOM 4 C LIG 1 -0.826 -1.493 -3.066 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.488 -1.254 -3.456 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.501 -1.202 -2.497 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.376 -1.280 -0.132 0.00 0.00 +0.060 C BRANCH 7 14 ATOM 8 C LIG 1 4.746 1.725 0.342 0.00 0.00 +0.147 A ATOM 9 C LIG 1 3.791 2.738 0.498 0.00 0.00 +0.130 A ATOM 10 C LIG 1 2.422 2.516 0.441 0.00 0.00 +0.117 A ATOM 11 N LIG 1 1.748 3.693 0.635 0.00 0.00 -0.129 NA ATOM 12 N LIG 1 2.645 4.654 0.811 0.00 0.00 -0.065 NA ATOM 13 C LIG 1 1.941 1.216 0.221 0.00 0.00 +0.036 A ATOM 14 C LIG 1 2.859 0.158 0.065 0.00 0.00 -0.034 A ATOM 15 N LIG 1 3.864 4.090 0.726 0.00 0.00 -0.243 N ATOM 16 C LIG 1 5.045 4.899 0.877 0.00 0.00 +0.175 C ATOM 17 C LIG 1 4.242 0.427 0.136 0.00 0.00 +0.052 A BRANCH 8 19 ATOM 18 C LIG 1 7.012 1.100 -0.019 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.064 2.064 0.430 0.00 0.00 -0.493 OA ENDBRANCH 8 19 ENDBRANCH 7 14 BRANCH 7 20 ATOM 20 C LIG 1 2.257 -2.037 1.206 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 1.403 -1.396 2.278 0.00 0.00 +0.306 C ATOM 22 O LIG 1 0.241 -1.710 2.502 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 2.039 -0.458 3.013 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 2.947 -0.244 2.724 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 C LIG 1 -2.571 -1.896 -1.284 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 N LIG 1 -3.430 -0.713 -1.534 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -5.101 -1.014 -1.615 0.00 0.00 +0.066 S ATOM 28 O LIG 1 -5.788 0.219 -1.931 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -5.282 -2.186 -2.450 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -5.523 -1.472 0.024 0.00 0.00 +0.167 A ATOM 31 C LIG 1 -5.296 -0.592 1.065 0.00 0.00 +0.242 A ATOM 32 N LIG 1 -5.589 -0.881 2.354 0.00 0.00 -0.220 NA ATOM 33 C LIG 1 -6.127 -2.096 2.606 0.00 0.00 +0.115 A ATOM 34 C LIG 1 -6.380 -3.046 1.625 0.00 0.00 +0.022 A ATOM 35 O LIG 1 -4.751 0.646 0.873 0.00 0.00 -0.471 OA ATOM 36 C LIG 1 -3.333 0.545 0.673 0.00 0.00 +0.188 C ATOM 37 C LIG 1 -2.708 1.768 1.339 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -6.071 -2.726 0.305 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -3.022 0.548 -0.836 0.00 0.00 +0.154 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8