REMARK Name = BDB061714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.491 0.204 3.451 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.212 0.116 4.027 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.060 0.455 3.307 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.172 0.884 1.982 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.434 0.986 1.396 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -2.577 0.631 2.122 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.025 1.260 1.186 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.163 0.516 1.431 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.038 -0.385 1.875 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.959 2.152 0.350 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.350 0.724 0.629 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.519 -0.105 1.150 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 5.809 0.212 0.396 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 6.972 -0.645 0.891 0.00 0.00 +0.229 C BRANCH 14 15 ATOM 15 O LIG 1 8.202 -0.214 0.311 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 8.557 -0.638 -0.929 0.00 0.00 +0.133 A ATOM 17 C LIG 1 9.699 -0.080 -1.482 0.00 0.00 +0.091 A ATOM 18 C LIG 1 10.630 0.931 -0.966 0.00 0.00 +0.258 C ATOM 19 N LIG 1 11.579 1.128 -1.934 0.00 0.00 -0.222 N ATOM 20 C LIG 1 11.362 0.327 -3.019 0.00 0.00 +0.255 C ATOM 21 O LIG 1 12.025 0.211 -4.033 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 10.551 1.492 0.110 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 10.153 -0.441 -2.739 0.00 0.00 +0.053 A ATOM 24 C LIG 1 9.507 -1.379 -3.518 0.00 0.00 +0.014 A ATOM 25 C LIG 1 8.356 -1.959 -2.985 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.885 -1.592 -1.704 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 12.695 2.059 -1.838 0.00 0.00 +0.171 C ATOM 28 C LIG 1 12.161 3.474 -1.623 0.00 0.00 +0.240 C ATOM 29 O LIG 1 11.373 4.010 -2.401 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 12.558 4.121 -0.479 0.00 0.00 -0.255 N ATOM 31 H LIG 1 12.178 5.049 -0.351 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 13.122 3.571 0.643 0.00 0.00 +0.219 C ATOM 33 O LIG 1 13.253 4.234 1.669 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 13.528 2.120 0.572 0.00 0.00 +0.098 C ATOM 35 C LIG 1 13.791 1.662 -0.851 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 36 ATOM 36 N LIG 1 -3.592 -0.197 4.215 0.00 0.00 -0.284 N ATOM 37 H LIG 1 -3.455 -0.261 5.214 0.00 0.00 +0.155 HD BRANCH 36 45 ATOM 38 C LIG 1 -6.675 -0.716 2.394 0.00 0.00 +0.088 A ATOM 39 C LIG 1 -7.559 -0.939 3.448 0.00 0.00 +0.045 A ATOM 40 C LIG 1 -6.987 -0.894 4.708 0.00 0.00 +0.144 A ATOM 41 N LIG 1 -7.963 -1.135 5.636 0.00 0.00 -0.346 N ATOM 42 H LIG 1 -7.802 -1.155 6.633 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 -9.165 -1.316 5.001 0.00 0.00 +0.085 A ATOM 44 N LIG 1 -5.703 -0.657 5.005 0.00 0.00 -0.196 NA ATOM 45 C LIG 1 -4.936 -0.426 3.925 0.00 0.00 +0.222 A ATOM 46 C LIG 1 -8.946 -1.197 3.644 0.00 0.00 +0.031 A ATOM 47 N LIG 1 -5.375 -0.442 2.654 0.00 0.00 -0.213 NA BRANCH 38 51 ATOM 48 N LIG 1 -7.996 -1.302 -0.909 0.00 0.00 -0.261 N ATOM 49 N LIG 1 -7.089 -0.378 -1.253 0.00 0.00 -0.178 NA ATOM 50 C LIG 1 -6.498 -0.068 -0.095 0.00 0.00 +0.144 A ATOM 51 C LIG 1 -7.064 -0.751 1.006 0.00 0.00 +0.039 A ATOM 52 C LIG 1 -8.023 -1.563 0.436 0.00 0.00 +0.119 A BRANCH 48 55 ATOM 53 N LIG 1 -10.508 -1.377 -3.090 0.00 0.00 -0.176 NA ATOM 54 C LIG 1 -10.351 -1.674 -1.649 0.00 0.00 +0.141 C ATOM 55 C LIG 1 -8.850 -1.983 -1.903 0.00 0.00 +0.105 C ATOM 56 C LIG 1 -9.043 -1.172 -3.218 0.00 0.00 +0.141 C BRANCH 53 57 ATOM 57 S LIG 1 -11.776 -0.656 -3.888 0.00 0.00 +0.032 S ATOM 58 O LIG 1 -11.718 -1.104 -5.263 0.00 0.00 -0.158 OA ATOM 59 O LIG 1 -12.963 -0.873 -3.086 0.00 0.00 -0.158 OA BRANCH 57 61 ATOM 60 C LIG 1 -11.284 1.688 -2.484 0.00 0.00 +0.029 C ATOM 61 C LIG 1 -11.389 1.092 -3.871 0.00 0.00 +0.182 C ENDBRANCH 57 61 ENDBRANCH 53 57 BRANCH 55 62 ATOM 62 C LIG 1 -8.514 -3.459 -2.072 0.00 0.00 +0.151 C BRANCH 62 63 ATOM 63 C LIG 1 -7.139 -3.667 -2.543 0.00 0.00 +0.065 C ATOM 64 N LIG 1 -6.053 -3.847 -2.909 0.00 0.00 -0.196 NA ENDBRANCH 62 63 ENDBRANCH 55 62 ENDBRANCH 48 55 ENDBRANCH 38 51 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 16