REMARK Name = BDB013403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.512 -1.523 -0.026 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.209 -1.750 -0.497 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.899 -1.766 0.373 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.690 -1.575 1.755 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.827 -1.564 2.742 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.611 -1.339 2.221 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.697 -1.315 1.345 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.681 -1.507 -1.010 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 -5.116 1.446 -0.336 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -4.492 2.401 -1.146 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -3.347 2.145 -1.887 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -2.973 3.270 -2.571 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 -3.843 4.231 -2.288 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 -2.765 0.873 -1.845 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -3.356 -0.132 -1.053 0.00 0.00 -0.034 A ATOM 16 N LIG 1 -4.750 3.715 -1.436 0.00 0.00 -0.243 N ATOM 17 C LIG 1 -5.825 4.534 -0.945 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -4.514 0.174 -0.309 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 -6.846 0.842 1.181 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -6.234 1.821 0.351 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 -3.648 -2.679 -0.760 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 -3.010 -3.998 -1.102 0.00 0.00 +0.306 C ATOM 23 O LIG 1 -2.160 -4.208 -1.950 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.530 -5.014 -0.386 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -3.043 -5.805 -0.702 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 2.283 -1.991 -0.212 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 3.224 -0.857 0.024 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 4.845 -1.304 -0.186 0.00 0.00 +0.066 S ATOM 29 O LIG 1 5.137 -1.203 -1.600 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 5.046 -2.554 0.519 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 5.839 -0.125 0.639 0.00 0.00 +0.167 A ATOM 32 C LIG 1 5.370 1.072 1.133 0.00 0.00 +0.242 A ATOM 33 N LIG 1 6.165 1.937 1.811 0.00 0.00 -0.220 NA ATOM 34 C LIG 1 7.461 1.603 1.990 0.00 0.00 +0.115 A ATOM 35 C LIG 1 8.017 0.428 1.523 0.00 0.00 +0.022 A ATOM 36 O LIG 1 4.097 1.530 1.034 0.00 0.00 -0.471 OA ATOM 37 C LIG 1 3.572 1.643 -0.291 0.00 0.00 +0.188 C ATOM 38 C LIG 1 4.538 2.162 -1.362 0.00 0.00 +0.053 C ATOM 39 C LIG 1 7.188 -0.453 0.839 0.00 0.00 +0.035 A ATOM 40 C LIG 1 2.793 0.383 -0.695 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8