REMARK Name = BDB050886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.004 -1.980 1.159 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.147 -2.787 0.562 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.863 -0.920 1.007 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.546 0.235 1.301 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.310 -1.239 0.556 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.877 0.041 0.105 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -2.304 0.831 0.391 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -4.225 0.256 0.036 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -5.042 -0.649 0.205 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.692 1.654 -0.390 0.00 0.00 +0.100 C BRANCH 10 11 ATOM 11 C LIG 1 -3.661 2.801 -0.354 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 -2.606 2.732 -1.442 0.00 0.00 -0.047 A ATOM 13 C LIG 1 -1.244 2.691 -1.102 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -0.266 2.598 -2.092 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.632 2.567 -3.434 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.978 2.638 -3.788 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.959 2.725 -2.799 0.00 0.00 +0.003 A ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -5.965 1.997 0.403 0.00 0.00 +0.179 C BRANCH 18 19 ATOM 19 S LIG 1 -5.644 2.375 2.125 0.00 0.00 -0.025 S ATOM 20 O LIG 1 -5.388 3.804 2.183 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 -4.638 1.454 2.618 0.00 0.00 -0.174 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.206 2.043 3.020 0.00 0.00 +0.079 C ATOM 23 C LIG 1 -8.360 2.818 2.371 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -7.031 2.518 4.473 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -7.513 0.539 3.022 0.00 0.00 +0.035 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -2.459 -2.354 -0.489 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 -1.669 -2.178 -1.743 0.00 0.00 +0.038 A ATOM 28 N LIG 1 -1.573 -0.997 -2.439 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -1.980 -0.105 -2.180 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -0.812 -1.233 -3.547 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -0.413 -2.482 -3.603 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -0.934 -3.077 -2.487 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.399 -1.808 1.572 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 1.751 -3.022 2.466 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 3.149 -3.017 3.120 0.00 0.00 -0.009 C ATOM 36 C LIG 1 3.410 -1.750 3.950 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.757 -1.801 4.668 0.00 0.00 +0.000 C ATOM 38 C LIG 1 4.899 -3.055 5.523 0.00 0.00 +0.000 C ATOM 39 C LIG 1 4.660 -4.316 4.701 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.308 -4.275 3.995 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 2.332 -1.698 0.322 0.00 0.00 +0.165 C BRANCH 41 42 ATOM 42 O LIG 1 1.971 -2.778 -0.545 0.00 0.00 -0.387 OA ATOM 43 H LIG 1 2.412 -2.708 -1.418 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 2.307 -0.295 -0.359 0.00 0.00 +0.167 C BRANCH 44 45 ATOM 45 O LIG 1 2.444 0.745 0.628 0.00 0.00 -0.388 OA ATOM 46 H LIG 1 3.191 0.542 1.216 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 3.454 -0.056 -1.342 0.00 0.00 +0.218 C BRANCH 47 48 ATOM 48 S LIG 1 3.110 -0.668 -2.969 0.00 0.00 +0.032 S ATOM 49 O LIG 1 2.083 0.136 -3.586 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 3.049 -2.110 -2.881 0.00 0.00 -0.158 OA BRANCH 48 51 ATOM 51 N LIG 1 4.564 -0.339 -3.758 0.00 0.00 -0.194 NA ATOM 52 H LIG 1 4.833 -1.137 -4.340 0.00 0.00 +0.148 HD BRANCH 51 53 ATOM 53 C LIG 1 4.700 0.981 -4.397 0.00 0.00 +0.105 C BRANCH 53 54 ATOM 54 C LIG 1 6.161 1.190 -4.789 0.00 0.00 +0.017 C BRANCH 54 56 ATOM 55 C LIG 1 7.814 2.752 -5.873 0.00 0.00 +0.004 C ATOM 56 C LIG 1 6.362 2.541 -5.473 0.00 0.00 -0.002 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 51 53 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 23