REMARK Name = BDB043817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.224 0.510 -1.363 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.254 -0.464 -1.721 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.976 -1.181 -2.381 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.310 -0.749 -0.880 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.489 -0.170 0.188 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.284 -1.800 -1.450 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.625 -1.222 -1.434 0.00 0.00 -0.288 N ATOM 8 H LIG 1 4.969 -1.022 -0.503 0.00 0.00 +0.151 HD ATOM 9 C LIG 1 4.946 -0.254 -2.348 0.00 0.00 +0.303 C ATOM 10 N LIG 1 6.197 0.295 -2.191 0.00 0.00 -0.281 N ATOM 11 C LIG 1 7.230 -0.193 -1.268 0.00 0.00 +0.137 C ATOM 12 C LIG 1 8.635 0.121 -1.793 0.00 0.00 +0.179 C ATOM 13 O LIG 1 8.867 1.516 -2.037 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 7.680 2.257 -2.366 0.00 0.00 +0.179 C ATOM 15 C LIG 1 6.601 1.412 -3.046 0.00 0.00 +0.137 C ATOM 16 O LIG 1 4.163 0.097 -3.228 0.00 0.00 -0.253 OA ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.166 -3.137 -0.700 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 4.024 -3.279 0.536 0.00 0.00 -0.045 A ATOM 19 C LIG 1 3.606 -2.770 1.770 0.00 0.00 +0.007 A ATOM 20 C LIG 1 4.415 -2.896 2.905 0.00 0.00 +0.046 A ATOM 21 C LIG 1 5.650 -3.539 2.820 0.00 0.00 +0.120 A ATOM 22 C LIG 1 6.072 -4.044 1.590 0.00 0.00 +0.046 A ATOM 23 C LIG 1 5.269 -3.917 0.455 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 O LIG 1 6.529 -3.737 3.848 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 6.144 -3.262 5.131 0.00 0.00 +0.277 C ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 26 N LIG 1 -1.899 0.545 -0.112 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -1.654 1.509 0.086 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.958 -0.254 -0.738 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -1.082 -1.474 -0.830 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.092 -0.026 0.525 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 -4.085 -0.575 -0.552 0.00 0.00 +0.177 C BRANCH 31 36 ATOM 32 N LIG 1 -6.765 1.339 -2.183 0.00 0.00 -0.264 N ATOM 33 C LIG 1 -6.192 0.577 -3.182 0.00 0.00 +0.403 C ATOM 34 O LIG 1 -6.628 0.401 -4.308 0.00 0.00 -0.226 OA ATOM 35 O LIG 1 -5.041 0.001 -2.719 0.00 0.00 -0.443 OA ATOM 36 C LIG 1 -4.778 0.516 -1.391 0.00 0.00 +0.225 C ATOM 37 C LIG 1 -6.153 0.966 -0.937 0.00 0.00 +0.158 C BRANCH 32 39 ATOM 38 C LIG 1 -8.501 2.895 -1.335 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -8.150 1.760 -2.279 0.00 0.00 +0.108 C ENDBRANCH 32 39 ENDBRANCH 31 36 BRANCH 31 40 ATOM 40 O LIG 1 -5.044 -1.451 0.050 0.00 0.00 -0.386 OA ATOM 41 H LIG 1 -4.589 -2.303 0.198 0.00 0.00 +0.210 HD ENDBRANCH 31 40 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -3.697 1.004 1.509 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -4.577 0.400 2.624 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -5.482 1.484 3.239 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -6.340 0.919 4.370 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.481 0.272 5.452 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.548 -0.789 4.874 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -3.705 -0.237 3.724 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -0.255 1.270 -2.610 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 0.723 2.287 -3.098 0.00 0.00 +0.038 A ATOM 51 N LIG 1 2.043 2.022 -3.382 0.00 0.00 -0.348 N ATOM 52 H LIG 1 2.536 1.137 -3.289 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 2.614 3.188 -3.808 0.00 0.00 +0.196 A ATOM 54 N LIG 1 1.751 4.174 -3.822 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.574 3.629 -3.385 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 16