REMARK Name = BDB054270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 1.037 1.633 0.00 0.00 +0.236 C ATOM 2 N LIG 1 -1.178 2.065 1.016 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.621 2.902 0.821 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.920 -0.123 1.576 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.361 1.847 0.187 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -3.541 2.721 0.669 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.606 4.226 0.329 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -4.977 4.773 0.807 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.980 6.267 1.139 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.985 7.035 0.284 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.559 6.539 0.518 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.471 5.063 0.926 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.025 1.956 -1.319 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 -1.135 0.796 -1.829 0.00 0.00 +0.349 C ATOM 15 F LIG 1 0.024 0.706 -1.104 0.00 0.00 -0.192 F ATOM 16 F LIG 1 -0.711 1.130 -3.090 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 -1.911 -0.530 -1.845 0.00 0.00 +0.285 C ATOM 18 N LIG 1 -1.562 -1.434 -0.859 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -1.091 -1.101 -0.012 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.793 -0.762 -2.671 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.122 -2.773 -0.815 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -3.562 -2.818 -0.268 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -4.104 -4.183 -0.147 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 -5.458 -4.191 0.451 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -6.587 -4.400 -0.574 0.00 0.00 +0.175 C ATOM 26 O LIG 1 -6.468 -5.635 -1.296 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -5.109 -6.064 -1.455 0.00 0.00 +0.175 C ATOM 28 C LIG 1 -4.107 -4.898 -1.443 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 29 ATOM 29 O LIG 1 -1.393 3.229 -1.586 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 -1.127 3.221 -2.526 0.00 0.00 +0.210 HD ENDBRANCH 13 29 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 0.924 1.362 2.129 0.00 0.00 +0.187 C BRANCH 31 32 ATOM 32 N LIG 1 1.803 0.948 1.031 0.00 0.00 -0.301 N ATOM 33 H LIG 1 1.378 0.831 0.118 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.098 0.552 1.265 0.00 0.00 +0.233 C ATOM 35 O LIG 1 3.677 0.796 2.323 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 3.794 -0.164 0.106 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 2.904 -1.145 -0.586 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 2.043 -0.752 -0.960 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 2.548 -2.550 0.248 0.00 0.00 +0.098 S ATOM 40 O LIG 1 1.720 -3.356 -0.618 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 2.112 -2.184 1.571 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 4.080 -3.233 0.342 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 4.671 -3.653 -0.969 0.00 0.00 +0.138 C ATOM 44 C LIG 1 6.124 -4.081 -0.746 0.00 0.00 +0.177 C ATOM 45 O LIG 1 6.194 -5.188 0.171 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 5.640 -4.820 1.441 0.00 0.00 +0.177 C ATOM 47 C LIG 1 4.179 -4.363 1.319 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 4.307 0.869 -0.912 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 5.282 0.262 -1.901 0.00 0.00 -0.045 A ATOM 50 C LIG 1 6.590 -0.060 -1.507 0.00 0.00 +0.004 A ATOM 51 C LIG 1 7.471 -0.678 -2.400 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.055 -0.976 -3.696 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.762 -0.649 -4.103 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.877 -0.035 -3.210 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 56 ATOM 55 C LIG 1 0.328 3.235 3.759 0.00 0.00 +0.040 C ATOM 56 C LIG 1 1.179 2.822 2.564 0.00 0.00 +0.141 C BRANCH 56 57 ATOM 57 O LIG 1 0.917 3.726 1.472 0.00 0.00 -0.390 OA ATOM 58 H LIG 1 1.288 4.593 1.728 0.00 0.00 +0.210 HD ENDBRANCH 56 57 ENDBRANCH 31 56 ENDBRANCH 1 31 TORSDOF 20