REMARK Name = BDB043409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.346 3.047 0.331 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.937 2.111 -0.119 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.808 2.370 -1.091 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.832 2.104 0.697 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.790 1.422 1.725 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.018 1.124 0.045 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.746 -0.085 -0.897 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -2.444 0.434 -2.210 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.158 -0.327 -2.749 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -1.587 -0.966 -0.398 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 S LIG 1 -1.417 -2.481 -1.417 0.00 0.00 -0.082 S BRANCH 11 14 ATOM 12 C LIG 1 -2.397 -5.473 -2.286 0.00 0.00 +0.177 C ATOM 13 N LIG 1 -3.018 -4.691 -1.254 0.00 0.00 -0.223 N ATOM 14 C LIG 1 -2.706 -3.446 -0.794 0.00 0.00 +0.209 A ATOM 15 N LIG 1 -3.556 -3.125 0.153 0.00 0.00 -0.102 NA ATOM 16 N LIG 1 -4.403 -4.202 0.276 0.00 0.00 -0.022 NA ATOM 17 N LIG 1 -4.092 -5.156 -0.592 0.00 0.00 -0.043 NA ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -4.362 1.814 -0.286 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -5.537 1.385 0.625 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -6.782 2.226 0.285 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -7.997 1.829 1.117 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -8.297 0.340 0.996 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -7.079 -0.498 1.363 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.856 -0.114 0.532 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.558 2.379 0.833 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.601 2.343 1.845 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.062 1.255 0.198 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.744 0.937 -0.948 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.983 0.382 1.075 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 3.231 -0.874 0.384 0.00 0.00 -0.269 N ATOM 31 H LIG 1 3.208 -0.881 -0.629 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 3.571 -2.019 1.024 0.00 0.00 +0.401 C ATOM 33 O LIG 1 3.671 -2.129 2.235 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 3.782 -2.991 0.109 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 4.157 -4.328 0.528 0.00 0.00 +0.107 C ATOM 36 C LIG 1 5.508 -4.328 1.253 0.00 0.00 +0.055 C ATOM 37 C LIG 1 4.306 -5.119 -0.781 0.00 0.00 +0.055 C ATOM 38 C LIG 1 3.052 -4.977 1.367 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 4.268 1.096 1.527 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.245 1.416 0.419 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.181 0.461 -0.004 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.071 0.751 -1.039 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.038 1.998 -1.660 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.119 2.956 -1.241 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.229 2.668 -0.204 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.388 3.544 -1.123 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.533 4.456 -1.413 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.592 5.768 -1.015 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.889 6.279 -0.498 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.779 6.281 -1.455 0.00 0.00 +0.196 A ATOM 51 N LIG 1 3.475 5.386 -2.115 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 2.705 4.252 -2.109 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18