REMARK Name = BDB052109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.572 0.715 0.219 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.520 1.137 0.998 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.356 2.219 0.552 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.965 2.766 1.848 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.967 1.564 2.787 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.307 0.826 2.405 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.839 1.262 -0.857 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.409 1.655 -0.378 0.00 0.00 +0.099 A ATOM 9 S LIG 1 1.506 2.205 -2.008 0.00 0.00 -0.078 S ATOM 10 C LIG 1 2.816 1.136 -2.283 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.127 0.464 -1.118 0.00 0.00 +0.079 A ATOM 12 N LIG 1 2.298 0.736 -0.044 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 4.188 -0.531 -1.019 0.00 0.00 +0.009 A ATOM 14 C LIG 1 5.552 -0.245 -1.315 0.00 0.00 -0.009 A ATOM 15 C LIG 1 6.490 -1.308 -1.243 0.00 0.00 -0.017 A ATOM 16 C LIG 1 7.843 -1.076 -1.542 0.00 0.00 +0.008 A ATOM 17 C LIG 1 8.295 0.194 -1.897 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.399 1.252 -1.950 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.071 -2.592 -0.863 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.741 -2.847 -0.540 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.050 1.038 -1.660 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.807 -1.821 -0.615 0.00 0.00 +0.010 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -2.410 -0.488 0.710 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -2.045 -1.804 -0.013 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -0.654 -2.331 0.388 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -0.084 -3.308 -0.639 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -1.136 -4.005 -1.294 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -1.908 -3.150 -2.140 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -2.138 -1.759 -1.544 0.00 0.00 +0.034 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -4.503 0.595 1.427 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -3.810 -0.130 0.474 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -4.050 0.071 -0.490 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.052 0.827 2.549 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.867 1.137 0.941 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.637 2.545 0.390 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -8.125 1.628 1.770 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -6.820 1.065 2.063 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -6.402 1.525 2.876 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7