REMARK Name = BDB043239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.131 -2.554 -0.730 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.365 -3.202 -1.335 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.344 -1.265 -0.624 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.262 -0.384 -0.013 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.647 -1.002 -1.415 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.320 0.172 -0.859 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.907 1.075 -1.060 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.059 0.057 0.300 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.246 -1.028 0.855 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.656 1.371 0.847 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.623 0.994 1.873 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.532 0.080 2.306 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.809 1.631 2.042 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.149 2.640 1.444 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.537 0.953 2.955 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.881 1.375 3.301 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.822 1.235 2.099 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.899 2.794 3.879 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.328 0.395 4.397 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.585 2.300 1.442 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -1.834 3.111 0.411 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -0.463 2.910 0.202 0.00 0.00 +0.004 A ATOM 23 C LIG 1 0.215 3.634 -0.781 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.467 4.572 -1.553 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.825 4.793 -1.339 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.506 4.070 -0.360 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.309 -0.780 -2.901 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.183 -2.056 -3.664 0.00 0.00 +0.038 A ATOM 29 N LIG 1 0.017 -2.617 -4.031 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.949 -2.288 -3.802 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.261 -3.787 -4.682 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.554 -3.993 -4.777 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.138 -2.916 -4.166 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.385 -3.025 -0.124 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 C LIG 1 2.576 -2.876 -1.121 0.00 0.00 +0.156 C BRANCH 35 36 ATOM 36 O LIG 1 2.252 -3.564 -2.349 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 2.349 -4.518 -2.171 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.923 -1.437 -1.493 0.00 0.00 +0.199 C BRANCH 38 39 ATOM 39 S LIG 1 3.948 -0.642 -0.263 0.00 0.00 -0.020 S ATOM 40 O LIG 1 3.599 -1.170 1.045 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 5.331 -0.740 -0.695 0.00 0.00 -0.174 OA BRANCH 39 42 ATOM 42 C LIG 1 3.486 1.070 -0.245 0.00 0.00 +0.261 C BRANCH 42 48 ATOM 43 C LIG 1 5.772 6.997 -2.067 0.00 0.00 +0.105 C ATOM 44 N LIG 1 5.662 5.550 -1.878 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 4.871 5.237 -0.675 0.00 0.00 +0.103 C ATOM 46 C LIG 1 4.758 3.717 -0.441 0.00 0.00 +0.123 C ATOM 47 N LIG 1 4.287 2.984 -1.624 0.00 0.00 -0.298 N ATOM 48 C LIG 1 3.729 1.707 -1.585 0.00 0.00 +0.237 C ATOM 49 O LIG 1 3.379 1.137 -2.620 0.00 0.00 -0.274 OA ATOM 50 C LIG 1 4.909 3.394 -2.891 0.00 0.00 +0.123 C ATOM 51 C LIG 1 5.027 4.918 -3.051 0.00 0.00 +0.103 C ENDBRANCH 42 48 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 1.143 -4.488 0.321 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 2.324 -5.214 0.999 0.00 0.00 -0.009 C ATOM 54 C LIG 1 2.883 -4.419 2.194 0.00 0.00 +0.003 C ATOM 55 C LIG 1 3.577 -5.320 3.208 0.00 0.00 +0.000 C ATOM 56 C LIG 1 2.611 -6.341 3.809 0.00 0.00 +0.000 C ATOM 57 C LIG 1 1.483 -6.741 2.858 0.00 0.00 +0.000 C ATOM 58 C LIG 1 1.913 -6.649 1.399 0.00 0.00 +0.003 C ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 1 34 TORSDOF 19