REMARK Name = BDB000423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.597 -0.360 0.988 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.628 -1.573 1.816 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.387 -2.180 1.507 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.887 -1.299 2.769 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.819 0.550 1.328 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.842 0.818 2.741 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.015 1.280 2.967 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.193 -0.051 0.990 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.441 -0.368 -0.499 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.713 -1.207 -0.686 0.00 0.00 +0.217 C ATOM 11 N LIG 1 5.850 -0.786 -0.030 0.00 0.00 -0.311 N ATOM 12 H LIG 1 5.769 -0.060 0.666 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.703 -2.204 -1.407 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 7.023 -1.658 0.052 0.00 0.00 +0.084 C ATOM 15 C LIG 1 6.769 -2.756 1.094 0.00 0.00 +0.029 C BRANCH 14 16 ATOM 16 C LIG 1 8.336 -0.907 0.418 0.00 0.00 +0.106 C BRANCH 16 17 ATOM 17 N LIG 1 8.880 0.105 -0.494 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 8.954 -0.282 -1.910 0.00 0.00 +0.112 C ATOM 19 C LIG 1 7.916 0.428 -2.794 0.00 0.00 +0.175 C ATOM 20 O LIG 1 7.955 1.861 -2.711 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 8.600 2.346 -1.528 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.334 1.453 -0.307 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 3.350 0.854 -1.447 0.00 0.00 -0.005 C ATOM 24 C LIG 1 4.336 1.978 -1.138 0.00 0.00 +0.008 C ATOM 25 C LIG 1 3.480 0.442 -2.918 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 -0.735 0.394 1.226 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -1.969 -0.115 0.414 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.360 -1.593 0.726 0.00 0.00 -0.014 C ATOM 29 C LIG 1 -2.888 -1.812 2.146 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.344 -2.192 -0.285 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -3.112 0.920 0.628 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 -6.663 0.727 -0.769 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -6.431 0.859 -2.151 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -5.122 1.015 -2.617 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -4.049 1.032 -1.722 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.263 0.882 -0.348 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -5.580 0.746 0.120 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 -7.543 0.827 -2.957 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -7.341 0.903 -4.360 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 -7.976 0.596 -0.387 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 -8.247 0.332 0.989 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 -9.757 0.169 1.141 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 -10.152 -0.258 2.547 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 -10.070 0.374 4.815 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -9.697 0.713 3.486 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