REMARK Name = BDB048692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.288 2.372 0.357 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.194 3.404 -0.371 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.635 4.477 -0.582 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 0.112 5.338 -1.328 0.00 0.00 +0.157 A ATOM 5 C LIG 1 1.349 4.754 -1.530 0.00 0.00 +0.111 A ATOM 6 C LIG 1 2.311 5.446 -2.277 0.00 0.00 +0.031 A ATOM 7 C LIG 1 1.970 6.708 -2.787 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.704 7.264 -2.558 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.268 6.583 -1.814 0.00 0.00 +0.048 A ATOM 10 N LIG 1 1.388 3.530 -0.916 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.633 2.384 0.909 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.855 -0.464 -0.349 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.989 0.294 0.444 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.588 1.581 0.053 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.084 2.102 -1.149 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.971 1.360 -1.929 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.362 0.081 -1.528 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -4.163 -1.699 0.149 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.457 -2.725 -0.797 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -4.579 -4.399 1.145 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -3.955 -4.053 -0.203 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -5.949 -2.840 -1.154 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -6.858 -2.246 -0.594 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -6.188 -3.666 -2.205 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -5.393 -4.071 -2.600 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 0.576 1.224 0.614 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 1.492 1.494 1.811 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.235 0.235 2.252 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.025 -0.246 1.167 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 3.751 -1.384 1.379 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.494 -1.816 0.278 0.00 0.00 +0.049 A ATOM 32 C LIG 1 5.284 -2.968 0.350 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.338 -3.702 1.533 0.00 0.00 +0.120 A ATOM 34 C LIG 1 4.596 -3.269 2.635 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.806 -2.116 2.563 0.00 0.00 +0.049 A BRANCH 33 36 ATOM 36 O LIG 1 6.064 -4.842 1.743 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 6.857 -5.305 0.659 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14