REMARK Name = BDB043885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.592 1.204 0.538 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.488 0.230 0.741 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.299 -0.460 1.466 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.429 -0.105 -0.204 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -1.496 0.435 -1.303 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.346 -1.227 0.245 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -3.306 -1.650 -0.863 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -4.177 -2.864 -0.503 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -4.831 -3.282 -1.705 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -5.404 -2.548 -1.990 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -5.211 -2.619 0.630 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -6.210 -1.626 0.245 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -6.963 -1.889 -0.377 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -6.179 -0.325 0.636 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.340 0.161 1.375 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.221 0.320 0.067 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.429 1.737 0.301 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.709 2.020 1.781 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.256 2.568 -0.231 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.685 2.086 -0.512 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.879 -3.918 1.149 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -7.003 -4.496 0.319 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -8.331 -4.108 0.557 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.373 -4.635 -0.208 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.101 -5.558 -1.216 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.787 -5.954 -1.457 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.745 -5.429 -0.692 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.024 2.638 0.442 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.071 3.766 0.325 0.00 0.00 -0.009 C ATOM 30 C LIG 1 0.355 5.124 0.200 0.00 0.00 +0.003 C ATOM 31 C LIG 1 1.341 6.285 0.109 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.312 6.291 1.284 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.034 4.955 1.415 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.053 3.787 1.508 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 35 ATOM 35 C LIG 1 1.553 0.821 -0.625 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.007 1.167 -1.908 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.046 0.957 -1.882 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.978 -0.650 -0.687 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.707 -1.519 0.907 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.842 -1.873 1.847 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.403 -1.235 0.645 0.00 0.00 +0.216 C ATOM 42 O LIG 1 1.573 -1.479 1.527 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.890 -1.466 0.042 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.273 -0.006 -0.312 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.334 0.124 -1.181 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.908 -0.681 -1.387 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.716 0.964 0.199 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.900 1.417 -1.502 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 8.174 1.638 -0.728 0.00 0.00 -0.030 A ATOM 50 C LIG 1 9.422 1.383 -1.313 0.00 0.00 +0.005 A ATOM 51 C LIG 1 10.596 1.567 -0.581 0.00 0.00 +0.000 A ATOM 52 C LIG 1 10.534 1.998 0.743 0.00 0.00 +0.000 A ATOM 53 C LIG 1 9.298 2.247 1.337 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.123 2.065 0.607 0.00 0.00 +0.005 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 4.795 -2.443 -1.150 0.00 0.00 +0.034 C BRANCH 55 57 ATOM 56 C LIG 1 5.099 -4.561 0.249 0.00 0.00 +0.007 C ATOM 57 C LIG 1 5.563 -3.773 -0.977 0.00 0.00 -0.015 C ATOM 58 C LIG 1 7.079 -3.572 -0.952 0.00 0.00 +0.007 C ENDBRANCH 55 57 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 23