REMARK Name = BDB013277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.429 2.265 0.503 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.129 1.355 -0.323 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.981 0.399 0.288 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.545 -0.598 -0.547 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.355 -0.609 -1.930 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.590 0.379 -2.525 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.171 0.454 1.702 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.431 1.347 2.487 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.982 1.348 -1.729 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.578 2.264 1.889 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.068 -0.372 2.408 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.831 -0.619 3.363 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.384 -0.671 2.145 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.986 0.072 1.166 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.493 0.909 0.877 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.934 -1.511 2.852 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.311 -0.026 0.685 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.782 1.011 -0.133 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.110 1.024 -0.571 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.945 -0.052 -0.271 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.489 -1.143 0.496 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.164 -1.098 0.976 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.438 -2.321 0.791 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.681 -1.813 1.552 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.883 -2.968 -0.539 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.805 -3.438 1.652 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.952 2.069 -0.440 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.284 1.819 -1.683 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.616 2.165 -1.275 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.899 2.756 -1.694 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.764 3.129 -0.497 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.942 4.286 -1.349 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -11.891 2.320 -0.092 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -9.899 3.671 0.965 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -0.576 3.213 -0.023 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.568 1.295 -0.477 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.268 2.177 -1.220 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.691 3.357 -1.530 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.420 3.717 -1.133 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.698 2.810 -0.371 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.284 1.594 -0.022 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.111 0.035 -0.113 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.404 -0.678 -0.263 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.800 -0.176 -0.707 0.00 0.00 +0.137 A ATOM 45 C LIG 1 6.968 -1.562 -0.776 0.00 0.00 +0.120 A ATOM 46 C LIG 1 5.871 -2.420 -0.621 0.00 0.00 +0.137 A ATOM 47 C LIG 1 4.604 -1.860 -0.406 0.00 0.00 +0.070 A ATOM 48 C LIG 1 4.410 -0.466 -0.366 0.00 0.00 +0.039 A ATOM 49 C LIG 1 5.533 0.362 -0.468 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 C LIG 1 8.309 -2.118 -1.045 0.00 0.00 +0.251 C ATOM 51 N LIG 1 9.165 -2.088 0.033 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.795 -1.800 0.928 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.587 -2.548 -2.157 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.490 -2.678 -0.026 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 11.478 -2.033 0.968 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 12.131 -0.787 0.516 0.00 0.00 -0.297 NA ATOM 57 C LIG 1 13.027 -0.271 1.574 0.00 0.00 +0.112 C ATOM 58 C LIG 1 13.687 1.054 1.165 0.00 0.00 +0.175 C ATOM 59 O LIG 1 12.698 2.049 0.870 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 11.868 1.593 -0.206 0.00 0.00 +0.175 C ATOM 61 C LIG 1 11.166 0.269 0.141 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 46 62 ATOM 62 O LIG 1 6.127 -3.766 -0.656 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 5.015 -4.651 -0.685 0.00 0.00 +0.277 C ENDBRANCH 46 62 BRANCH 44 65 ATOM 64 C LIG 1 7.815 1.463 -1.977 0.00 0.00 +0.277 C ATOM 65 O LIG 1 7.889 0.652 -0.802 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16