REMARK Name = BDB044626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.902 -2.499 0.535 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -2.311 -3.127 -0.560 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -1.015 -2.828 -0.966 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.281 -1.871 -0.255 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.021 -1.616 -0.733 0.00 0.00 +0.134 A ATOM 6 N LIG 1 1.517 -2.253 -1.808 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.723 -3.151 -2.396 0.00 0.00 +0.223 A ATOM 8 C LIG 1 -0.879 -1.238 0.863 0.00 0.00 +0.017 A ATOM 9 N LIG 1 -0.521 -3.470 -2.025 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -2.175 -1.563 1.259 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 1.825 -0.663 -0.045 0.00 0.00 -0.299 N ATOM 12 H LIG 1 1.862 -0.906 0.938 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 3.015 -0.030 -0.463 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.817 0.601 0.500 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.969 1.315 0.139 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.334 1.437 -1.199 0.00 0.00 +0.035 A ATOM 17 C LIG 1 4.525 0.838 -2.170 0.00 0.00 +0.025 A ATOM 18 C LIG 1 3.371 0.133 -1.806 0.00 0.00 +0.025 A BRANCH 16 19 ATOM 19 N LIG 1 6.478 2.126 -1.646 0.00 0.00 -0.269 N ATOM 20 H LIG 1 6.622 2.159 -2.643 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 7.337 2.906 -0.901 0.00 0.00 +0.304 C ATOM 22 N LIG 1 8.394 3.337 -1.682 0.00 0.00 -0.295 N ATOM 23 H LIG 1 8.669 2.706 -2.421 0.00 0.00 +0.151 HD ATOM 24 O LIG 1 7.210 3.216 0.278 0.00 0.00 -0.252 OA BRANCH 22 25 ATOM 25 C LIG 1 9.477 4.101 -1.097 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 C LIG 1 10.647 3.213 -0.768 0.00 0.00 -0.030 A ATOM 27 C LIG 1 11.743 3.123 -1.635 0.00 0.00 +0.005 A ATOM 28 C LIG 1 12.811 2.276 -1.339 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.792 1.507 -0.179 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.704 1.584 0.685 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.636 2.432 0.393 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 32 ATOM 32 O LIG 1 -4.161 -2.752 1.000 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.117 -3.159 0.014 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -6.522 -3.106 0.614 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.871 -1.706 1.132 0.00 0.00 +0.087 C BRANCH 35 40 ATOM 36 C LIG 1 -10.916 1.040 1.587 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -9.505 0.970 0.994 0.00 0.00 -0.012 C ATOM 38 C LIG 1 -9.380 -0.167 -0.030 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -9.274 -1.552 0.625 0.00 0.00 +0.084 C ATOM 40 N LIG 1 -8.243 -1.661 1.666 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -8.409 -0.599 2.671 0.00 0.00 +0.084 C ATOM 42 C LIG 1 -8.438 0.815 2.082 0.00 0.00 +0.018 C ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 10