REMARK Name = BDB053653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.942 1.110 1.998 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -0.073 0.500 2.737 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.226 0.023 2.100 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.380 0.156 0.719 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.364 0.780 -0.016 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.790 1.253 0.618 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.502 -0.301 0.001 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.498 -0.113 -0.993 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.605 -0.986 0.495 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -3.788 -1.315 1.664 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.632 -1.316 -0.605 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -5.808 -0.442 -0.511 0.00 0.00 -0.286 NA ATOM 13 C LIG 1 -6.958 -0.778 -1.389 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -7.297 0.514 -2.138 0.00 0.00 +0.059 C ATOM 15 C LIG 1 -6.779 1.597 -1.218 0.00 0.00 +0.182 C ATOM 16 F LIG 1 -6.538 2.733 -1.914 0.00 0.00 -0.244 F ATOM 17 C LIG 1 -5.491 0.983 -0.706 0.00 0.00 +0.122 C BRANCH 13 18 ATOM 18 C LIG 1 -6.878 -1.989 -2.340 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 O LIG 1 -5.860 -1.829 -3.321 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 -5.883 -2.623 -3.881 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 S LIG 1 2.406 1.708 2.813 0.00 0.00 -0.048 S BRANCH 21 28 ATOM 22 C LIG 1 5.128 -0.516 1.147 0.00 0.00 +0.153 A ATOM 23 C LIG 1 5.073 -1.682 1.990 0.00 0.00 +0.105 A ATOM 24 N LIG 1 4.186 -1.687 3.025 0.00 0.00 -0.234 N ATOM 25 C LIG 1 4.281 -2.875 3.701 0.00 0.00 +0.113 A ATOM 26 C LIG 1 5.247 -3.643 3.089 0.00 0.00 +0.022 A ATOM 27 N LIG 1 3.357 -0.683 3.322 0.00 0.00 -0.139 NA ATOM 28 C LIG 1 3.462 0.328 2.520 0.00 0.00 +0.214 A ATOM 29 C LIG 1 5.758 -2.884 2.002 0.00 0.00 +0.033 A ATOM 30 N LIG 1 4.314 0.450 1.452 0.00 0.00 -0.203 NA BRANCH 22 31 ATOM 31 N LIG 1 6.004 -0.478 0.087 0.00 0.00 -0.281 N ATOM 32 H LIG 1 6.561 -1.302 -0.086 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 6.055 3.894 -2.310 0.00 0.00 +0.065 C ATOM 34 C LIG 1 6.234 2.520 -1.796 0.00 0.00 +0.035 A ATOM 35 N LIG 1 7.099 1.629 -2.361 0.00 0.00 -0.280 N ATOM 36 H LIG 1 7.708 1.767 -3.160 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 7.118 0.435 -1.749 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 6.233 0.552 -0.750 0.00 0.00 +0.146 A ATOM 39 C LIG 1 5.658 1.845 -0.742 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 22 31 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 9