REMARK Name = BDB043298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -2.844 -2.070 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.660 -1.602 -1.759 0.00 0.00 -0.296 N ATOM 3 H LIG 1 -2.291 -1.292 -2.483 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.982 -1.259 -0.459 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -1.390 -1.731 0.503 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.132 -0.253 -0.344 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -4.432 -0.986 -0.776 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -5.655 -0.133 -1.089 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -6.982 -0.591 -0.810 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -8.081 0.243 -1.151 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -9.399 -0.169 -0.885 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -9.663 -1.401 -0.294 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.609 -2.239 0.035 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -7.860 1.481 -1.765 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -6.572 1.903 -2.072 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.292 -1.841 -0.220 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.484 1.097 -1.753 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.274 0.293 1.098 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -2.466 1.560 1.333 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -3.025 2.871 1.230 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -2.176 3.990 1.438 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.685 5.296 1.332 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -4.026 5.526 1.031 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.877 4.448 0.839 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -0.826 3.800 1.758 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -0.295 2.520 1.876 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.383 3.144 0.939 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -1.103 1.409 1.654 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 1.145 -1.756 -1.458 0.00 0.00 -0.308 N ATOM 30 H LIG 1 0.540 -0.939 -1.353 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.492 -2.976 -1.538 0.00 0.00 +0.244 C ATOM 32 O LIG 1 1.088 -4.037 -1.365 0.00 0.00 -0.273 OA BRANCH 29 33 ATOM 33 C LIG 1 2.452 -1.586 -0.820 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.669 -0.071 -0.519 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.388 0.602 -0.567 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 1.529 1.516 -0.236 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 3.289 0.164 0.861 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 5.237 1.624 0.844 0.00 0.00 -0.315 N ATOM 39 H LIG 1 5.768 0.770 0.742 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.863 1.562 0.880 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.126 2.545 0.866 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.953 2.884 0.725 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 7.066 3.023 1.781 0.00 0.00 +0.003 C ATOM 44 C LIG 1 8.217 2.053 1.492 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 8.549 4.774 2.930 0.00 0.00 +0.004 C ATOM 46 C LIG 1 7.550 4.485 1.818 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 3.575 -2.162 -1.718 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 4.982 -2.207 -1.092 0.00 0.00 -0.015 C ATOM 49 C LIG 1 6.014 -2.607 -2.149 0.00 0.00 +0.007 C ATOM 50 C LIG 1 5.055 -3.184 0.084 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 S LIG 1 -2.124 -4.234 -1.939 0.00 0.00 -0.126 S BRANCH 51 52 ATOM 52 C LIG 1 -1.412 -5.385 -0.697 0.00 0.00 +0.043 C ATOM 53 C LIG 1 -1.300 -4.790 0.701 0.00 0.00 +0.019 C ATOM 54 C LIG 1 -2.342 -6.604 -0.648 0.00 0.00 +0.019 C ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19