REMARK Name = BDB055049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.275 -1.419 -0.051 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -0.091 -0.220 0.124 0.00 0.00 +0.193 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.164 0.249 0.761 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.374 -0.363 0.404 0.00 0.00 +0.038 A ATOM 5 C LIG 1 3.562 0.055 1.001 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.519 1.071 1.971 0.00 0.00 +0.138 A ATOM 7 C LIG 1 2.318 1.675 2.339 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.134 1.261 1.730 0.00 0.00 +0.015 A BRANCH 5 9 ATOM 9 N LIG 1 4.833 -0.476 0.704 0.00 0.00 -0.279 N ATOM 10 H LIG 1 5.582 -0.091 1.274 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 5.158 -1.419 -0.247 0.00 0.00 +0.249 C ATOM 12 O LIG 1 4.401 -1.991 -1.019 0.00 0.00 -0.270 OA BRANCH 11 13 ATOM 13 C LIG 1 6.597 -1.778 -0.270 0.00 0.00 +0.045 A ATOM 14 C LIG 1 7.619 -0.826 -0.525 0.00 0.00 -0.006 A ATOM 15 C LIG 1 8.963 -1.269 -0.458 0.00 0.00 -0.017 A ATOM 16 C LIG 1 10.011 -0.362 -0.689 0.00 0.00 +0.008 A ATOM 17 C LIG 1 9.753 0.972 -1.000 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.441 1.417 -1.093 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.245 -2.616 -0.170 0.00 0.00 +0.008 A ATOM 20 C LIG 1 8.222 -3.538 0.044 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.387 0.531 -0.864 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.898 -3.122 -0.007 0.00 0.00 +0.014 A ENDBRANCH 11 13 ENDBRANCH 5 9 BRANCH 6 23 ATOM 23 O LIG 1 4.699 1.462 2.553 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 4.502 2.117 3.244 0.00 0.00 +0.292 HD ENDBRANCH 6 23 ENDBRANCH 2 3 BRANCH 2 25 ATOM 25 C LIG 1 -1.124 0.754 -0.302 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -2.473 0.454 -0.070 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -3.461 1.351 -0.475 0.00 0.00 +0.076 A ATOM 28 C LIG 1 -3.080 2.533 -1.135 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -1.741 2.831 -1.380 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -0.758 1.937 -0.960 0.00 0.00 +0.015 A BRANCH 27 31 ATOM 31 N LIG 1 -4.843 1.158 -0.278 0.00 0.00 -0.279 N ATOM 32 H LIG 1 -5.418 1.884 -0.695 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -5.469 0.124 0.384 0.00 0.00 +0.249 C ATOM 34 O LIG 1 -4.941 -0.821 0.954 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.950 0.233 0.384 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -7.761 -0.778 -0.191 0.00 0.00 -0.006 A ATOM 37 C LIG 1 -9.166 -0.596 -0.160 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -10.009 -1.567 -0.726 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -9.486 -2.713 -1.323 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.112 -2.906 -1.362 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -9.711 0.555 0.434 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -8.893 1.532 1.001 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -7.259 -1.951 -0.805 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -7.513 1.373 0.978 0.00 0.00 +0.014 A ENDBRANCH 33 35 ENDBRANCH 27 31 BRANCH 28 45 ATOM 45 O LIG 1 -4.068 3.398 -1.537 0.00 0.00 -0.505 OA ATOM 46 H LIG 1 -3.658 4.124 -2.037 0.00 0.00 +0.292 HD ENDBRANCH 28 45 ENDBRANCH 2 25 TORSDOF 8