REMARK Name = BDB004072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 -0.202 -0.743 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -0.209 0.143 -0.395 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.154 0.046 -1.426 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.483 0.361 -1.160 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.905 0.781 0.102 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -1.968 0.887 1.125 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -0.831 -0.341 -2.664 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.456 -0.626 -2.888 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -0.631 0.577 0.885 0.00 0.00 +0.017 A ATOM 10 N LIG 1 1.444 -0.577 -1.992 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.117 -0.169 0.265 0.00 0.00 -0.299 N ATOM 12 H LIG 1 1.806 -0.732 1.049 0.00 0.00 +0.154 HD BRANCH 11 17 ATOM 13 C LIG 1 7.793 -0.162 -0.371 0.00 0.00 +0.074 A ATOM 14 C LIG 1 6.376 -0.238 -0.056 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.585 0.246 -1.101 0.00 0.00 +0.022 A ATOM 16 C LIG 1 4.175 0.269 -1.024 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.522 -0.227 0.110 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.300 -0.676 1.176 0.00 0.00 +0.024 A ATOM 19 S LIG 1 6.544 0.787 -2.421 0.00 0.00 -0.096 S ATOM 20 C LIG 1 5.700 -0.699 1.102 0.00 0.00 +0.011 A ATOM 21 C LIG 1 7.992 0.377 -1.630 0.00 0.00 +0.061 A BRANCH 13 22 ATOM 22 C LIG 1 8.890 -0.585 0.502 0.00 0.00 +0.340 C ATOM 23 O LIG 1 8.725 -1.059 1.620 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 10.119 -0.390 -0.066 0.00 0.00 -0.461 OA BRANCH 24 26 ATOM 25 C LIG 1 11.661 0.350 1.648 0.00 0.00 +0.048 C ATOM 26 C LIG 1 11.248 -0.782 0.727 0.00 0.00 +0.229 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 13 22 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 O LIG 1 -4.179 1.107 0.468 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.203 1.149 -0.528 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 C LIG 1 -5.856 -0.220 -0.726 0.00 0.00 +0.056 C BRANCH 29 30 ATOM 30 C LIG 1 -6.563 -0.742 0.532 0.00 0.00 +0.087 C BRANCH 30 31 ATOM 31 N LIG 1 -7.693 0.093 0.950 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 -8.836 0.041 0.036 0.00 0.00 +0.084 C ATOM 33 C LIG 1 -9.981 0.603 0.868 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -9.557 0.411 2.319 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -8.231 -0.328 2.246 0.00 0.00 +0.084 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 10