REMARK Name = BDB043608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.824 -0.051 -1.087 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.854 -1.169 0.334 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.960 -1.783 -0.465 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.005 -0.089 0.209 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.098 0.792 1.064 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.700 -1.352 1.509 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.038 -0.571 1.411 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.697 -0.620 2.687 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.154 0.235 2.806 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.015 -1.085 0.357 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.041 -0.191 -0.626 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.388 -1.137 -0.514 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.713 0.052 -0.359 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.125 1.070 -0.720 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.850 0.733 -1.402 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.340 0.630 -1.037 0.00 0.00 +0.003 C ATOM 17 C LIG 1 8.569 1.064 0.417 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 9.211 1.024 -3.418 0.00 0.00 +0.004 C ATOM 19 C LIG 1 9.225 1.482 -1.965 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 1.757 -2.817 2.001 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.525 -3.896 1.210 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.559 -5.188 2.042 0.00 0.00 +0.007 C ATOM 23 C LIG 1 1.917 -4.207 -0.157 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.060 0.660 -0.757 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -2.062 1.172 0.118 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.218 0.442 -1.458 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.246 -0.239 -2.481 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.465 1.133 -0.923 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.793 0.711 0.525 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.916 -0.791 0.724 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.014 -1.559 1.522 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -4.214 -2.962 1.609 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -3.346 -3.759 2.374 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -2.279 -3.196 3.069 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -2.068 -1.828 3.006 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.285 -3.565 0.934 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.169 -2.806 0.177 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.922 -1.024 2.246 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -5.987 -1.433 0.074 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.289 2.656 -1.072 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.590 3.426 -0.948 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.993 4.107 0.237 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -7.247 4.774 0.244 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -7.682 5.451 1.395 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.901 5.486 2.548 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.673 4.840 2.563 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -8.058 4.759 -0.899 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.655 4.095 -2.052 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.225 4.164 1.425 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -6.434 3.433 -2.076 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.056 0.669 -2.204 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 1.027 -0.159 -2.805 0.00 0.00 +0.038 A ATOM 53 N LIG 1 2.357 0.169 -2.732 0.00 0.00 -0.348 N ATOM 54 H LIG 1 2.772 0.955 -2.238 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 3.055 -0.801 -3.394 0.00 0.00 +0.196 A ATOM 56 N LIG 1 2.260 -1.728 -3.871 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 0.993 -1.324 -3.541 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19