REMARK Name = BDB044585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.839 1.999 0.792 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -2.409 2.667 1.306 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.547 2.399 0.608 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.203 3.501 1.035 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.374 1.484 -0.205 0.00 0.00 +0.122 C BRANCH 5 6 ATOM 6 C LIG 1 1.818 1.894 -0.126 0.00 0.00 -0.020 C ATOM 7 C LIG 1 2.835 1.039 0.067 0.00 0.00 -0.009 C BRANCH 7 8 ATOM 8 C LIG 1 4.284 1.455 0.128 0.00 0.00 +0.096 C BRANCH 8 9 ATOM 9 N LIG 1 4.875 0.797 1.274 0.00 0.00 -0.308 N ATOM 10 H LIG 1 4.263 0.427 1.998 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 6.123 1.147 1.753 0.00 0.00 +0.231 C ATOM 12 O LIG 1 6.864 1.963 1.213 0.00 0.00 -0.274 OA BRANCH 11 13 ATOM 13 C LIG 1 6.510 0.386 3.040 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 5.337 0.426 3.965 0.00 0.00 -0.320 NA ATOM 15 H LIG 1 5.628 0.042 4.865 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 5.125 1.415 4.155 0.00 0.00 +0.119 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 6.872 -1.077 2.717 0.00 0.00 +0.082 C BRANCH 17 18 ATOM 18 C LIG 1 8.266 -1.265 2.212 0.00 0.00 +0.037 A ATOM 19 N LIG 1 9.094 -2.256 2.688 0.00 0.00 -0.348 N ATOM 20 H LIG 1 8.872 -2.932 3.410 0.00 0.00 +0.166 HD ATOM 21 C LIG 1 10.268 -2.197 1.991 0.00 0.00 +0.196 A ATOM 22 N LIG 1 10.253 -1.225 1.111 0.00 0.00 -0.244 NA ATOM 23 C LIG 1 9.017 -0.637 1.235 0.00 0.00 +0.133 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 8 24 ATOM 24 C LIG 1 5.041 1.201 -1.197 0.00 0.00 +0.029 C BRANCH 24 25 ATOM 25 C LIG 1 5.556 -0.226 -1.493 0.00 0.00 -0.015 C ATOM 26 C LIG 1 4.461 -1.285 -1.566 0.00 0.00 +0.007 C ATOM 27 C LIG 1 6.334 -0.216 -2.814 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 8 24 ENDBRANCH 7 8 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.417 0.666 0.610 0.00 0.00 +0.161 C BRANCH 28 31 ATOM 29 N LIG 1 -4.558 -0.166 -0.288 0.00 0.00 -0.301 N ATOM 30 H LIG 1 -4.030 -0.972 -0.614 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.935 0.860 0.382 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -4.545 1.849 0.793 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -5.993 -0.143 -0.608 0.00 0.00 +0.186 C BRANCH 33 34 ATOM 34 C LIG 1 -6.480 -1.589 -0.511 0.00 0.00 +0.328 C ATOM 35 O LIG 1 -5.775 -2.563 -0.774 0.00 0.00 -0.249 OA BRANCH 34 37 ATOM 36 C LIG 1 -8.305 -2.959 0.034 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -7.772 -1.642 -0.091 0.00 0.00 -0.467 OA ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -6.208 0.411 -2.023 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 -7.653 0.693 -2.353 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -8.387 -0.191 -3.157 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -9.726 0.069 -3.451 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -10.342 1.214 -2.948 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -9.622 2.099 -2.150 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.284 1.840 -1.850 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 45 ATOM 45 C LIG 1 -2.084 -0.259 1.805 0.00 0.00 +0.012 C ATOM 46 C LIG 1 -2.367 -1.732 1.500 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -2.789 0.152 3.101 0.00 0.00 +0.009 C ENDBRANCH 28 45 ENDBRANCH 1 28 TORSDOF 18