REMARK Name = BDB020381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.338 0.144 -0.465 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.567 -0.678 -1.307 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.760 -0.176 -1.734 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.788 -0.289 -0.594 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -1.831 -1.680 -0.071 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -0.522 -2.323 0.186 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.470 -2.107 -0.979 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.886 1.224 -0.078 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.914 -2.122 0.645 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.015 -1.334 0.563 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.075 -2.072 1.177 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -4.332 -3.180 1.948 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -4.931 -4.584 1.853 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -4.177 -2.797 3.429 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -2.977 -3.199 1.357 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -6.096 -2.487 0.135 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -5.722 -2.891 -1.157 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.685 -3.280 -2.090 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.034 -3.273 -1.746 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.422 -2.879 -0.468 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.461 -2.490 0.467 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -0.789 1.167 -2.495 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.795 2.304 -1.722 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -0.305 2.198 -0.830 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -0.763 1.209 -3.725 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.640 3.592 -2.354 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -0.824 4.651 -1.318 0.00 0.00 +0.007 A ATOM 28 S LIG 1 0.533 5.351 -0.546 0.00 0.00 -0.100 S ATOM 29 C LIG 1 -0.454 6.369 0.406 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -1.804 6.195 0.159 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -2.005 5.189 -0.845 0.00 0.00 +0.017 A BRANCH 30 32 ATOM 32 C LIG 1 -2.902 6.944 0.844 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 -3.242 8.107 0.036 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 -3.511 7.793 -0.896 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 -2.402 8.670 -0.099 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 36 ATOM 36 C LIG 1 2.767 -0.368 -0.077 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 N LIG 1 3.447 0.460 0.956 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 2.763 0.423 2.248 0.00 0.00 +0.105 C ATOM 39 C LIG 1 3.745 1.837 0.567 0.00 0.00 +0.105 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 3.617 -0.590 -1.353 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 4.857 -1.478 -1.169 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 6.027 -0.808 -0.444 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 7.278 -1.702 -0.479 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 8.989 0.036 -0.424 0.00 0.00 +0.104 C ATOM 45 N LIG 1 8.480 -1.186 0.191 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 8.294 -1.008 1.628 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 36 TORSDOF 14