REMARK Name = BDB034054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.026 -2.934 -0.314 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.496 -2.658 -0.399 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.962 -1.603 0.349 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.259 -0.933 0.675 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.211 -3.283 -1.185 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.303 -1.054 0.167 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.224 0.476 0.371 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.262 1.190 -0.197 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.117 0.677 -0.386 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.323 1.018 1.012 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.446 2.600 0.143 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -5.306 2.615 1.419 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -6.278 1.880 1.582 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.945 3.520 2.374 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -5.441 3.438 3.254 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -3.979 3.819 2.438 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -5.157 3.329 -1.004 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -5.340 4.847 -0.806 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -4.007 5.587 -0.675 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -6.136 5.427 -1.979 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.338 -1.647 1.143 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.910 -3.001 0.701 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.175 -4.192 1.321 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.599 -5.544 0.744 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -4.282 -5.680 -0.674 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -3.371 -5.248 -0.861 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.933 -5.118 -1.223 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.659 -2.053 -1.302 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.670 -2.405 -2.252 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.796 -0.697 -1.114 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.528 -0.145 -0.045 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 1.196 0.117 -2.362 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 1.101 1.534 -2.015 0.00 0.00 -0.304 N ATOM 34 H LIG 1 0.937 1.744 -1.031 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 0.943 2.510 -2.962 0.00 0.00 +0.211 C ATOM 36 O LIG 1 0.941 2.279 -4.166 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 0.767 3.896 -2.406 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 2.548 -0.280 -2.964 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 C LIG 1 3.696 -0.090 -2.021 0.00 0.00 +0.082 A ATOM 40 S LIG 1 4.629 1.351 -2.053 0.00 0.00 -0.072 S ATOM 41 C LIG 1 5.614 0.742 -0.780 0.00 0.00 +0.039 A ATOM 42 C LIG 1 5.164 -0.528 -0.427 0.00 0.00 +0.078 A ATOM 43 C LIG 1 5.831 -1.219 0.602 0.00 0.00 +0.029 A ATOM 44 C LIG 1 6.921 -0.624 1.249 0.00 0.00 +0.006 A ATOM 45 C LIG 1 7.366 0.654 0.892 0.00 0.00 -0.044 A ATOM 46 C LIG 1 6.707 1.351 -0.137 0.00 0.00 +0.021 A ATOM 47 N LIG 1 4.080 -0.997 -1.152 0.00 0.00 -0.244 NA BRANCH 45 48 ATOM 48 C LIG 1 8.555 1.265 1.619 0.00 0.00 +0.013 C ATOM 49 C LIG 1 9.729 1.509 0.668 0.00 0.00 +0.012 C ATOM 50 C LIG 1 8.167 2.552 2.351 0.00 0.00 +0.012 C ENDBRANCH 45 48 ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 0.634 -2.920 1.111 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -0.021 -3.991 1.995 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 2.703 -4.346 0.466 0.00 0.00 +0.004 C ATOM 54 C LIG 1 2.169 -3.082 1.126 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 20