REMARK Name = BDB000257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.757 0.068 -0.623 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.002 -1.086 -1.126 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.090 -1.090 -2.148 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.471 -1.947 -0.842 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.111 0.218 -1.393 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.871 0.182 -2.801 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.370 0.981 -3.040 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.107 -0.896 -1.027 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.506 -0.720 -1.672 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.546 -1.332 -0.725 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.843 -0.519 0.349 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -5.309 0.333 0.501 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -6.049 -2.439 -0.877 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.725 -0.913 1.433 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.829 0.129 1.732 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -8.665 -0.390 2.915 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -8.736 0.307 0.503 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.192 1.476 2.103 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -5.986 1.704 2.046 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -8.044 2.470 2.487 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -7.642 3.379 2.679 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.049 2.403 2.408 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -4.630 -1.219 -3.141 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -6.042 -0.987 -3.698 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.202 -2.669 -3.382 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.088 1.351 -0.755 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 1.441 1.461 0.008 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 1.394 1.317 1.561 0.00 0.00 -0.014 C ATOM 29 C LIG 1 1.357 -0.112 2.110 0.00 0.00 +0.007 C ATOM 30 C LIG 1 0.268 2.146 2.188 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.555 0.621 -0.670 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 6.116 0.541 0.740 0.00 0.00 +0.162 A ATOM 33 C LIG 1 6.583 1.816 0.374 0.00 0.00 +0.162 A ATOM 34 C LIG 1 5.742 2.696 -0.315 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.447 2.306 -0.661 0.00 0.00 +0.007 A ATOM 36 C LIG 1 3.964 1.043 -0.302 0.00 0.00 -0.043 A ATOM 37 C LIG 1 4.812 0.165 0.394 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 7.853 2.156 0.772 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 8.573 2.978 -0.138 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 7.006 -0.254 1.418 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 6.608 -1.584 1.729 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 7.753 -2.333 2.415 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 8.926 -2.619 1.478 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 10.777 -1.646 0.390 0.00 0.00 +0.193 C ATOM 45 O LIG 1 9.729 -1.453 1.327 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21