REMARK Name = BDB052647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.334 -0.320 -0.346 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.381 -0.014 -1.242 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.050 -0.305 -1.020 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.714 0.071 -2.191 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.078 -0.065 -2.350 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.799 -0.593 -1.276 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.148 -0.960 -0.084 0.00 0.00 +0.049 A ATOM 8 N LIG 1 0.818 0.595 -3.114 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.056 0.964 -4.022 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.763 -0.812 0.055 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -0.473 0.610 -2.614 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -1.457 1.052 -3.176 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.771 -0.588 0.410 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.987 -0.014 -0.068 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -6.367 -0.112 0.398 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -7.422 0.531 -0.501 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.897 1.789 -1.211 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -5.618 1.517 -2.019 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.670 -0.704 1.431 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.669 0.749 -1.170 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -3.322 0.671 -1.379 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.829 1.115 -2.150 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.743 -0.117 -0.411 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.644 -1.530 1.576 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -3.551 -0.813 2.914 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -1.204 -0.825 3.458 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -2.188 -0.200 3.091 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -2.128 1.106 2.753 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -2.959 1.442 2.362 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 N LIG 1 3.905 -1.432 1.025 0.00 0.00 -0.216 N ATOM 31 H LIG 1 3.453 -2.101 1.650 0.00 0.00 +0.174 HD BRANCH 30 32 ATOM 32 S LIG 1 4.763 -0.292 1.943 0.00 0.00 +0.072 S ATOM 33 O LIG 1 4.090 0.987 1.869 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 5.040 -0.928 3.213 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 6.307 -0.177 1.077 0.00 0.00 +0.108 A ATOM 36 C LIG 1 6.662 1.013 0.435 0.00 0.00 +0.029 A ATOM 37 C LIG 1 7.880 1.089 -0.240 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.736 -0.013 -0.265 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.382 -1.196 0.388 0.00 0.00 +0.002 A ATOM 40 C LIG 1 7.166 -1.281 1.065 0.00 0.00 +0.029 A ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 7 30 TORSDOF 8