REMARK Name = BDB004412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 0.241 0.717 0.00 0.00 +0.232 C ATOM 2 N LIG 1 0.200 -0.623 0.393 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.125 -1.075 -0.521 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.773 1.006 1.676 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.558 -0.296 0.820 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 2.012 0.889 -0.075 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.100 1.589 0.396 0.00 0.00 -0.310 N ATOM 8 H LIG 1 3.547 1.303 1.254 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.437 1.183 -1.126 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.754 2.605 -0.394 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 4.891 2.005 -1.179 0.00 0.00 -0.030 A ATOM 12 C LIG 1 6.174 1.901 -0.622 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.215 1.316 -1.347 0.00 0.00 +0.011 A ATOM 14 C LIG 1 6.984 0.819 -2.635 0.00 0.00 +0.014 A ATOM 15 C LIG 1 5.706 0.910 -3.194 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.665 1.492 -2.465 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 8.107 0.216 -3.405 0.00 0.00 +0.116 C ATOM 18 N LIG 1 7.941 -0.720 -4.285 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 6.963 -1.018 -4.334 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 9.385 0.651 -3.213 0.00 0.00 -0.343 N ATOM 21 H LIG 1 9.493 1.643 -3.034 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 9.990 0.324 -3.961 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.451 -1.532 0.643 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 3.859 -1.459 1.247 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 3.921 -1.188 2.764 0.00 0.00 -0.009 C ATOM 26 C LIG 1 5.383 -1.072 3.244 0.00 0.00 +0.018 C ATOM 27 C LIG 1 5.896 -2.381 3.837 0.00 0.00 +0.081 C ATOM 28 N LIG 1 5.112 -2.844 4.981 0.00 0.00 -0.316 NA ATOM 29 H LIG 1 5.553 -2.556 5.854 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 3.717 -2.400 4.978 0.00 0.00 +0.081 C ATOM 31 C LIG 1 3.157 -2.259 3.565 0.00 0.00 +0.018 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -2.011 0.192 -0.274 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 -1.500 0.601 -1.621 0.00 0.00 -0.182 NA ATOM 34 H LIG 1 -0.671 1.217 -1.587 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 -1.246 -0.608 -2.768 0.00 0.00 +0.034 S ATOM 36 O LIG 1 -0.520 0.024 -3.847 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -0.693 -1.728 -2.034 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 -2.930 -0.957 -3.306 0.00 0.00 +0.220 C BRANCH 38 39 ATOM 39 C LIG 1 -2.910 -2.114 -4.270 0.00 0.00 -0.025 A ATOM 40 C LIG 1 -3.053 -3.429 -3.805 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -3.034 -4.502 -4.699 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.866 -4.272 -6.062 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.712 -2.970 -6.535 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.734 -1.895 -5.644 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 -3.141 1.160 0.109 0.00 0.00 +0.030 C BRANCH 45 46 ATOM 46 C LIG 1 -3.990 0.619 1.266 0.00 0.00 +0.006 C BRANCH 46 52 ATOM 47 C LIG 1 -10.018 3.141 1.826 0.00 0.00 +0.109 C ATOM 48 C LIG 1 -9.093 2.573 2.873 0.00 0.00 +0.212 C ATOM 49 N LIG 1 -7.766 2.367 2.508 0.00 0.00 -0.302 N ATOM 50 C LIG 1 -7.160 2.920 1.298 0.00 0.00 +0.108 C ATOM 51 C LIG 1 -6.074 2.009 0.730 0.00 0.00 +0.022 C ATOM 52 C LIG 1 -5.034 1.623 1.792 0.00 0.00 -0.008 C ATOM 53 C LIG 1 -5.750 1.029 3.016 0.00 0.00 +0.022 C ATOM 54 C LIG 1 -6.828 1.964 3.553 0.00 0.00 +0.108 C ATOM 55 O LIG 1 -9.531 2.294 3.989 0.00 0.00 -0.276 OA ENDBRANCH 46 52 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 1 32 TORSDOF 17