REMARK Name = BDB053651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.652 -1.522 1.921 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.865 -1.493 0.543 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.795 -1.683 -0.340 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.493 -1.913 0.130 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.294 -1.976 1.508 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.364 -1.778 2.395 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.493 -2.093 -0.855 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.154 -2.158 -1.807 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.852 -2.228 -0.847 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.384 -2.495 -1.930 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.661 -2.046 0.442 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -4.107 -1.900 0.170 0.00 0.00 -0.285 NA ATOM 13 C LIG 1 -4.936 -2.025 1.390 0.00 0.00 +0.086 C ATOM 14 C LIG 1 -6.198 -1.202 1.090 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -5.951 -0.519 -0.257 0.00 0.00 +0.189 C ATOM 16 C LIG 1 -4.434 -0.584 -0.395 0.00 0.00 +0.129 C BRANCH 13 17 ATOM 17 C LIG 1 -5.268 -3.502 1.664 0.00 0.00 +0.174 C BRANCH 17 18 ATOM 18 O LIG 1 -5.760 -4.125 0.476 0.00 0.00 -0.393 OA ATOM 19 H LIG 1 -5.204 -3.760 -0.246 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 15 20 ATOM 20 O LIG 1 -6.436 0.819 -0.177 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.711 1.488 -1.334 0.00 0.00 +0.121 A ATOM 22 C LIG 1 -6.457 1.040 -2.632 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -6.799 1.842 -3.726 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -7.389 3.085 -3.517 0.00 0.00 +0.124 A ATOM 25 F LIG 1 -7.717 3.848 -4.568 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -7.644 3.545 -2.233 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -7.300 2.745 -1.143 0.00 0.00 +0.048 A ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 28 ATOM 28 S LIG 1 3.982 -1.287 3.082 0.00 0.00 -0.048 S BRANCH 28 35 ATOM 29 C LIG 1 5.766 1.577 1.139 0.00 0.00 +0.153 A ATOM 30 C LIG 1 5.306 2.725 1.879 0.00 0.00 +0.105 A ATOM 31 N LIG 1 4.467 2.515 2.936 0.00 0.00 -0.234 N ATOM 32 C LIG 1 4.137 3.720 3.500 0.00 0.00 +0.113 A ATOM 33 C LIG 1 4.782 4.715 2.800 0.00 0.00 +0.022 A ATOM 34 N LIG 1 4.035 1.320 3.345 0.00 0.00 -0.139 NA ATOM 35 C LIG 1 4.495 0.339 2.635 0.00 0.00 +0.214 A ATOM 36 C LIG 1 5.527 4.083 1.766 0.00 0.00 +0.033 A ATOM 37 N LIG 1 5.347 0.427 1.567 0.00 0.00 -0.203 NA BRANCH 29 38 ATOM 38 N LIG 1 6.612 1.744 0.057 0.00 0.00 -0.281 N ATOM 39 H LIG 1 6.969 2.675 -0.087 0.00 0.00 +0.155 HD BRANCH 38 45 ATOM 40 C LIG 1 9.122 -0.659 -3.460 0.00 0.00 +0.065 C ATOM 41 C LIG 1 8.220 -0.236 -2.370 0.00 0.00 +0.035 A ATOM 42 N LIG 1 7.318 -1.082 -1.789 0.00 0.00 -0.280 N ATOM 43 H LIG 1 7.149 -2.060 -2.001 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 6.571 -0.507 -0.841 0.00 0.00 -0.158 NA ATOM 45 C LIG 1 7.022 0.746 -0.758 0.00 0.00 +0.146 A ATOM 46 C LIG 1 8.049 0.965 -1.716 0.00 0.00 +0.068 A ENDBRANCH 38 45 ENDBRANCH 29 38 ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 11