REMARK Name = BDB043165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 0.682 0.071 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.186 1.492 -0.247 0.00 0.00 +0.219 C ATOM 3 N LIG 1 -0.863 1.757 -0.002 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -0.523 2.698 0.179 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.586 0.349 -0.469 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.098 2.716 -0.247 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 -3.025 3.517 1.069 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -3.455 2.779 2.315 0.00 0.00 -0.047 A ATOM 9 C LIG 1 -2.524 2.042 3.061 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -2.916 1.363 4.215 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.241 1.415 4.639 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.174 2.154 3.914 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.784 2.835 2.759 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.532 2.291 -0.578 0.00 0.00 +0.179 C BRANCH 14 15 ATOM 15 S LIG 1 -4.798 2.210 -2.351 0.00 0.00 -0.025 S ATOM 16 O LIG 1 -3.680 1.521 -2.967 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.107 3.568 -2.765 0.00 0.00 -0.174 OA BRANCH 15 19 ATOM 18 C LIG 1 -7.458 1.761 -1.748 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -6.302 1.188 -2.581 0.00 0.00 +0.079 C ATOM 20 C LIG 1 -6.026 -0.270 -2.182 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -6.683 1.229 -4.074 0.00 0.00 +0.035 C ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 1.307 1.133 0.933 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.162 0.108 1.282 0.00 0.00 -0.308 N ATOM 24 H LIG 1 2.080 -0.767 0.773 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.446 2.298 1.296 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.345 0.309 2.112 0.00 0.00 +0.102 C BRANCH 26 27 ATOM 27 C LIG 1 4.528 0.977 1.345 0.00 0.00 +0.135 C BRANCH 27 28 ATOM 28 O LIG 1 5.628 1.223 2.233 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 6.106 0.387 2.373 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 5.028 0.216 0.112 0.00 0.00 +0.044 C BRANCH 30 31 ATOM 31 C LIG 1 5.864 1.088 -0.835 0.00 0.00 +0.078 C BRANCH 31 32 ATOM 32 S LIG 1 4.849 2.202 -1.871 0.00 0.00 -0.106 S BRANCH 32 33 ATOM 33 C LIG 1 4.178 1.062 -3.074 0.00 0.00 +0.097 A ATOM 34 N LIG 1 4.554 -0.236 -3.031 0.00 0.00 -0.249 NA ATOM 35 C LIG 1 4.025 -1.059 -3.964 0.00 0.00 +0.112 A ATOM 36 C LIG 1 3.126 -0.651 -4.934 0.00 0.00 +0.020 A ATOM 37 C LIG 1 2.750 0.686 -4.961 0.00 0.00 +0.004 A ATOM 38 C LIG 1 3.292 1.563 -4.025 0.00 0.00 +0.035 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 3.660 -0.927 2.998 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 3.325 -2.345 2.472 0.00 0.00 -0.009 C ATOM 41 C LIG 1 3.415 -3.374 3.612 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.913 -4.757 3.178 0.00 0.00 +0.000 C ATOM 43 C LIG 1 3.053 -5.017 1.677 0.00 0.00 +0.000 C ATOM 44 C LIG 1 4.274 -4.312 1.102 0.00 0.00 +0.000 C ATOM 45 C LIG 1 4.226 -2.795 1.310 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 46 ATOM 46 C LIG 1 0.577 0.236 -1.329 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.386 -1.230 -1.519 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -0.858 -1.818 -1.524 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.744 -1.337 -1.392 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.671 -3.164 -1.665 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.604 -3.461 -1.789 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.269 -2.268 -1.709 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19