REMARK Name = BDB033274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.420 -0.149 -2.655 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.093 -0.576 -3.012 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.668 -0.333 -1.545 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.086 -1.483 -0.866 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.578 -1.161 -0.810 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.857 0.021 0.030 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.780 1.028 -0.018 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.019 1.029 -1.342 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.185 -0.352 -1.248 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.309 1.405 -2.705 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.092 0.963 -3.217 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.539 1.567 -4.293 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.181 2.630 -4.803 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.329 3.153 -4.353 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.870 2.518 -3.298 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.947 0.835 -1.638 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.986 -1.079 -0.704 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.633 -0.345 -1.846 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.022 -0.827 -3.102 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.720 -2.034 -3.204 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.029 -2.758 -2.059 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.691 -3.916 -2.171 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.664 -2.297 -0.803 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.392 0.266 1.340 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -5.576 -0.629 0.636 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.534 -1.101 1.080 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.642 -0.379 3.717 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.988 0.589 2.727 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.253 2.040 3.129 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.714 0.725 0.852 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.681 2.046 0.082 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -7.613 1.811 -1.254 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -8.848 2.714 0.286 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.170 0.618 -0.293 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.394 -0.294 -0.032 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.559 0.405 -0.507 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.758 -0.331 -0.248 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.048 -0.423 1.262 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.796 -0.070 2.077 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.540 -0.671 1.453 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.491 -1.785 1.637 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.279 -2.086 2.587 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.004 -2.317 1.185 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.288 -1.886 -0.159 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.107 -3.696 1.591 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.952 -1.459 2.280 0.00 0.00 -0.177 NA ATOM 47 H LIG 1 10.639 -2.117 2.650 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.584 -0.215 1.811 0.00 0.00 +0.078 C ATOM 49 C LIG 1 11.612 0.463 2.678 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.268 1.098 2.472 0.00 0.00 +0.022 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13