REMARK Name = BDB021122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.423 1.228 -2.381 0.00 0.00 -0.327 N ATOM 2 C LIG 1 -1.843 0.391 -3.459 0.00 0.00 +0.124 C ATOM 3 C LIG 1 -0.405 0.838 -3.775 0.00 0.00 +0.126 C ATOM 4 N LIG 1 0.447 0.961 -2.586 0.00 0.00 -0.298 N ATOM 5 C LIG 1 1.821 0.887 -2.781 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.311 0.581 -3.869 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.170 1.680 -1.458 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -1.603 1.198 -1.155 0.00 0.00 +0.124 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -6.645 0.686 -2.115 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -6.047 1.312 -3.206 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.656 1.479 -3.272 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -3.808 1.043 -2.246 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.414 0.455 -1.132 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.805 0.280 -1.069 0.00 0.00 +0.025 A BRANCH 9 15 ATOM 15 N LIG 1 -8.023 0.495 -1.980 0.00 0.00 -0.284 N ATOM 16 H LIG 1 -8.320 -0.163 -1.271 0.00 0.00 +0.155 HD BRANCH 15 21 ATOM 17 C LIG 1 -12.612 1.750 -4.944 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -11.392 1.396 -4.158 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -11.387 0.478 -3.117 0.00 0.00 +0.131 A ATOM 20 N LIG 1 -10.264 0.217 -2.424 0.00 0.00 -0.199 NA ATOM 21 C LIG 1 -9.120 0.823 -2.771 0.00 0.00 +0.221 A ATOM 22 N LIG 1 -9.037 1.694 -3.782 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 -10.171 1.966 -4.448 0.00 0.00 +0.121 A BRANCH 19 24 ATOM 24 N LIG 1 -12.597 -0.181 -2.772 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -13.026 -0.548 -3.616 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -12.837 -1.031 -1.667 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -12.168 -0.892 -0.447 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -12.474 -1.728 0.633 0.00 0.00 +0.107 A ATOM 29 C LIG 1 -13.456 -2.711 0.521 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -14.163 -2.828 -0.672 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -13.865 -1.985 -1.749 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 S LIG 1 -11.557 -1.542 2.135 0.00 0.00 +0.059 S ATOM 33 O LIG 1 -10.161 -1.421 1.768 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -11.993 -2.550 3.073 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 -12.007 -0.037 2.703 0.00 0.00 -0.185 NA ATOM 36 H LIG 1 -11.298 0.676 2.542 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 -13.343 0.400 3.151 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -13.105 1.490 4.212 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -14.097 1.022 1.970 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -14.174 -0.716 3.787 0.00 0.00 +0.029 C ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 15 21 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 5 41 ATOM 41 C LIG 1 2.704 1.187 -1.584 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 C LIG 1 4.171 0.918 -1.900 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 5.071 1.248 -0.730 0.00 0.00 +0.213 C ATOM 44 N LIG 1 6.368 0.832 -0.934 0.00 0.00 -0.315 N ATOM 45 H LIG 1 6.589 0.331 -1.785 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.689 1.835 0.276 0.00 0.00 -0.276 OA BRANCH 44 47 ATOM 47 C LIG 1 7.425 1.006 0.044 0.00 0.00 +0.104 C BRANCH 47 48 ATOM 48 C LIG 1 7.594 -0.234 0.921 0.00 0.00 +0.020 C BRANCH 48 49 ATOM 49 C LIG 1 6.740 -0.182 2.194 0.00 0.00 +0.020 C BRANCH 49 50 ATOM 50 C LIG 1 6.768 -1.499 2.971 0.00 0.00 +0.104 C BRANCH 50 51 ATOM 51 N LIG 1 8.104 -1.904 3.348 0.00 0.00 -0.313 N ATOM 52 H LIG 1 8.705 -2.327 2.647 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 8.727 -1.468 4.495 0.00 0.00 +0.251 C ATOM 54 O LIG 1 8.178 -0.776 5.349 0.00 0.00 -0.272 OA BRANCH 53 55 ATOM 55 C LIG 1 10.183 -1.919 4.630 0.00 0.00 +0.324 C BRANCH 55 56 ATOM 56 O LIG 1 10.539 -2.828 3.579 0.00 0.00 -0.482 OA BRANCH 56 57 ATOM 57 C LIG 1 11.884 -3.034 3.553 0.00 0.00 +0.134 A ATOM 58 C LIG 1 12.696 -2.373 2.655 0.00 0.00 +0.091 A ATOM 59 C LIG 1 12.402 -1.343 1.661 0.00 0.00 +0.258 C ATOM 60 N LIG 1 13.580 -1.066 1.019 0.00 0.00 -0.222 N ATOM 61 C LIG 1 14.620 -1.778 1.556 0.00 0.00 +0.255 C ATOM 62 O LIG 1 15.805 -1.730 1.285 0.00 0.00 -0.270 OA ATOM 63 O LIG 1 11.306 -0.850 1.471 0.00 0.00 -0.269 OA ATOM 64 C LIG 1 14.051 -2.638 2.590 0.00 0.00 +0.053 A ATOM 65 C LIG 1 14.661 -3.574 3.406 0.00 0.00 +0.014 A ATOM 66 C LIG 1 13.849 -4.264 4.311 0.00 0.00 +0.004 A ATOM 67 C LIG 1 12.466 -4.001 4.379 0.00 0.00 +0.046 A BRANCH 60 68 ATOM 68 C LIG 1 13.723 0.020 0.062 0.00 0.00 +0.171 C ATOM 69 C LIG 1 14.321 1.241 0.772 0.00 0.00 +0.240 C ATOM 70 O LIG 1 14.260 1.424 1.987 0.00 0.00 -0.273 OA ATOM 71 N LIG 1 14.898 2.185 -0.049 0.00 0.00 -0.255 N ATOM 72 H LIG 1 15.288 2.995 0.415 0.00 0.00 +0.158 HD ATOM 73 C LIG 1 15.150 2.087 -1.395 0.00 0.00 +0.219 C ATOM 74 O LIG 1 15.749 2.977 -1.992 0.00 0.00 -0.275 OA ATOM 75 C LIG 1 14.604 0.868 -2.101 0.00 0.00 +0.098 C ATOM 76 C LIG 1 14.553 -0.334 -1.169 0.00 0.00 +0.041 C ENDBRANCH 60 68 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 20