REMARK Name = BDB013281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 0.340 -1.605 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.561 -0.454 -0.575 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.952 -0.354 -0.278 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.444 -1.178 0.771 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.623 -2.047 1.495 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.276 -2.133 1.192 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.764 0.545 -1.048 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.166 1.331 -2.038 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.755 -1.349 0.167 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.805 1.231 -2.317 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -5.169 0.587 -0.835 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.533 -0.020 -0.120 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -6.110 1.350 -1.464 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.428 1.025 -1.272 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -7.979 1.443 -2.013 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.892 2.258 -2.264 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.085 0.093 -0.442 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.680 -0.276 0.844 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.364 -1.276 1.551 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.474 -1.891 0.972 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.964 -1.489 -0.285 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -9.258 -0.479 -0.966 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -11.213 -2.171 -0.873 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.630 -1.635 -2.261 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -12.413 -1.957 0.074 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -10.955 -3.686 -1.032 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.616 0.315 1.487 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.917 1.663 1.871 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -7.845 -1.677 2.825 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -6.944 -1.259 3.068 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -8.841 -1.843 4.166 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -9.890 -2.798 3.885 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -7.949 -2.023 5.293 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -9.572 -0.226 4.316 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 0.328 0.119 -1.924 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.474 3.057 -2.081 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.584 3.251 -3.414 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.971 2.369 -4.236 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.216 1.304 -3.792 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.052 1.173 -2.421 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.697 2.039 -1.544 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.211 3.952 -1.276 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.487 4.647 -1.976 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.800 3.793 -0.294 0.00 0.00 +0.137 A ATOM 45 C LIG 1 6.794 2.754 0.641 0.00 0.00 +0.120 A ATOM 46 C LIG 1 5.587 2.149 1.020 0.00 0.00 +0.137 A ATOM 47 C LIG 1 4.397 2.566 0.403 0.00 0.00 +0.070 A ATOM 48 C LIG 1 4.402 3.554 -0.594 0.00 0.00 +0.039 A ATOM 49 C LIG 1 5.614 4.181 -0.916 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 C LIG 1 8.070 2.296 1.222 0.00 0.00 +0.251 C ATOM 51 N LIG 1 8.799 1.350 0.541 0.00 0.00 -0.310 N ATOM 52 H LIG 1 9.711 1.176 0.943 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.486 2.779 2.270 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 8.454 0.749 -0.737 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 9.429 -0.347 -1.214 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 9.272 -1.657 -0.553 0.00 0.00 -0.298 NA ATOM 57 C LIG 1 9.657 -1.618 0.875 0.00 0.00 +0.100 C ATOM 58 C LIG 1 10.121 -2.985 1.432 0.00 0.00 +0.099 C ATOM 59 N LIG 1 11.283 -3.564 0.725 0.00 0.00 -0.303 NA ATOM 60 C LIG 1 12.534 -3.342 1.445 0.00 0.00 +0.105 C ATOM 61 C LIG 1 11.381 -3.059 -0.659 0.00 0.00 +0.099 C ATOM 62 C LIG 1 10.002 -2.727 -1.268 0.00 0.00 +0.100 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 46 63 ATOM 63 O LIG 1 5.664 1.156 1.961 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 4.446 0.636 2.477 0.00 0.00 +0.277 C ENDBRANCH 46 63 BRANCH 44 66 ATOM 65 C LIG 1 8.295 5.484 0.144 0.00 0.00 +0.277 C ATOM 66 O LIG 1 7.960 4.392 -0.717 0.00 0.00 -0.494 OA ENDBRANCH 44 66 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16