REMARK Name = BDB013267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -1.911 2.705 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.251 -2.500 1.707 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.415 -1.813 1.264 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.168 -2.435 0.230 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.818 -3.672 -0.316 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.693 -4.334 0.143 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.752 -0.556 1.873 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.930 -0.025 2.876 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.917 -3.752 1.142 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.790 -0.699 3.296 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.941 0.111 1.476 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.536 -0.383 0.833 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.425 1.322 1.865 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.633 1.717 1.356 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.745 2.712 1.516 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.842 2.140 2.576 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.663 1.083 0.627 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.907 -0.291 0.555 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.902 -0.788 -0.300 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.716 0.084 -1.023 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.568 1.476 -0.904 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.530 1.947 -0.073 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.491 2.420 -1.696 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.274 2.202 -3.209 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.251 3.920 -1.408 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -11.967 2.127 -1.348 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.205 -1.214 1.288 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -7.703 -1.269 2.629 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.019 -2.206 -0.504 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.667 -2.736 0.300 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -8.187 -2.808 -1.864 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -7.435 -3.951 -1.390 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -7.550 -1.732 -2.589 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -9.551 -3.417 -2.828 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 -0.327 -2.556 3.181 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.399 -1.123 1.106 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.454 -1.775 1.641 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 3.228 -2.650 2.643 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.979 -2.912 3.164 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.894 -2.235 2.623 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.104 -1.327 1.585 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 2.566 -0.185 0.056 0.00 0.00 -0.299 N ATOM 43 H LIG 1 1.851 -0.338 -0.648 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.144 0.905 -0.374 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.102 1.403 -1.691 0.00 0.00 +0.078 A ATOM 46 C LIG 1 4.883 1.368 -2.390 0.00 0.00 +0.018 A ATOM 47 C LIG 1 3.730 0.838 -1.805 0.00 0.00 +0.024 A ATOM 48 C LIG 1 3.763 0.306 -0.512 0.00 0.00 +0.036 A ATOM 49 C LIG 1 4.967 0.388 0.200 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.276 1.972 -2.439 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.463 2.109 -1.754 0.00 0.00 -0.311 N ATOM 52 H LIG 1 8.510 1.625 -0.864 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.159 2.287 -3.622 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.710 2.377 -2.438 0.00 0.00 +0.106 C BRANCH 54 55 ATOM 55 C LIG 1 10.738 3.071 -1.545 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 11.185 2.258 -0.321 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 N LIG 1 11.690 0.918 -0.641 0.00 0.00 -0.298 NA ATOM 58 C LIG 1 11.719 0.064 0.566 0.00 0.00 +0.112 C ATOM 59 C LIG 1 12.650 -1.143 0.386 0.00 0.00 +0.175 C ATOM 60 O LIG 1 14.022 -0.759 0.221 0.00 0.00 -0.377 OA ATOM 61 C LIG 1 14.174 0.536 -0.376 0.00 0.00 +0.175 C ATOM 62 C LIG 1 13.011 0.921 -1.307 0.00 0.00 +0.112 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 64 ATOM 63 C LIG 1 7.420 0.303 1.561 0.00 0.00 +0.277 C ATOM 64 O LIG 1 7.342 0.956 0.298 0.00 0.00 -0.494 OA ENDBRANCH 44 64 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16