REMARK Name = BDB045245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 -0.600 0.835 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.145 -0.528 -0.340 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.171 -0.281 1.941 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -4.352 -0.695 0.634 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -4.626 -2.035 0.958 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -3.557 -2.886 1.264 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.241 -2.415 1.213 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.989 -1.098 0.821 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.040 -0.223 0.559 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -5.942 -2.413 0.946 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -6.229 -3.795 1.120 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -5.338 0.203 0.309 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.089 0.589 1.468 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -6.850 1.864 1.126 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -7.715 2.327 2.292 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -9.481 3.486 1.194 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -8.329 3.587 2.021 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.243 -0.963 -1.705 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.615 -2.440 -1.806 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -1.293 -0.063 -2.353 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 1.507 0.013 -0.209 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 2.576 -1.084 -0.137 0.00 0.00 +0.040 C ATOM 23 C LIG 1 4.005 -0.514 -0.133 0.00 0.00 +0.096 C ATOM 24 C LIG 1 4.691 -1.204 1.059 0.00 0.00 +0.101 C ATOM 25 N LIG 1 3.877 -2.400 1.305 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 4.019 -2.737 2.257 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 2.503 -1.912 1.145 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 4.690 -0.906 -1.373 0.00 0.00 -0.185 NA ATOM 29 H LIG 1 4.798 -1.897 -1.589 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.920 0.175 -2.616 0.00 0.00 +0.059 S ATOM 31 O LIG 1 5.439 -0.577 -3.737 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 3.727 0.984 -2.725 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 6.241 1.179 -1.985 0.00 0.00 +0.105 A ATOM 34 C LIG 1 7.517 0.623 -1.862 0.00 0.00 +0.029 A ATOM 35 C LIG 1 8.561 1.402 -1.359 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.339 2.738 -0.992 0.00 0.00 -0.050 A ATOM 37 C LIG 1 9.460 3.561 -0.424 0.00 0.00 +0.044 C ATOM 38 C LIG 1 7.052 3.280 -1.118 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.003 2.506 -1.622 0.00 0.00 +0.029 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13