REMARK Name = BDB043204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.934 -0.691 0.068 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -0.595 -0.661 0.125 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.026 0.530 0.102 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.708 1.694 -0.010 0.00 0.00 +0.087 A ATOM 5 C LIG 1 -2.080 1.596 -0.058 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -2.695 0.404 -0.016 0.00 0.00 -0.199 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.417 0.557 0.151 0.00 0.00 -0.312 N ATOM 8 C LIG 1 2.088 1.638 0.899 0.00 0.00 +0.123 C ATOM 9 C LIG 1 3.182 1.087 1.833 0.00 0.00 +0.128 C ATOM 10 N LIG 1 4.212 0.270 1.105 0.00 0.00 -0.174 NA ATOM 11 C LIG 1 3.624 -0.532 -0.025 0.00 0.00 +0.128 C ATOM 12 C LIG 1 2.107 -0.740 0.124 0.00 0.00 +0.123 C BRANCH 10 13 ATOM 13 S LIG 1 5.618 1.155 0.709 0.00 0.00 +0.061 S ATOM 14 O LIG 1 6.159 1.707 1.932 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 5.291 2.011 -0.412 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 6.732 -0.111 0.157 0.00 0.00 +0.105 A ATOM 17 C LIG 1 7.099 -0.185 -1.188 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.978 -1.187 -1.604 0.00 0.00 +0.005 A ATOM 19 C LIG 1 8.486 -2.115 -0.683 0.00 0.00 -0.050 A ATOM 20 C LIG 1 9.459 -3.167 -1.128 0.00 0.00 +0.044 C ATOM 21 C LIG 1 8.126 -2.012 0.668 0.00 0.00 +0.005 A ATOM 22 C LIG 1 7.248 -1.013 1.091 0.00 0.00 +0.029 A ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 N LIG 1 -2.484 -1.971 0.107 0.00 0.00 -0.284 N ATOM 24 H LIG 1 -1.730 -2.639 0.166 0.00 0.00 +0.155 HD BRANCH 23 28 ATOM 25 C LIG 1 -6.376 -3.634 0.007 0.00 0.00 +0.059 A ATOM 26 C LIG 1 -6.215 -2.247 -0.056 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -4.932 -1.682 -0.025 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -3.786 -2.477 0.069 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -3.965 -3.869 0.133 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -5.241 -4.444 0.102 0.00 0.00 +0.017 A BRANCH 25 31 ATOM 31 C LIG 1 -7.712 -4.290 -0.022 0.00 0.00 +0.339 C ATOM 32 O LIG 1 -7.869 -5.500 0.032 0.00 0.00 -0.245 OA BRANCH 31 34 ATOM 33 C LIG 1 -10.014 -3.922 -0.149 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -8.699 -3.365 -0.116 0.00 0.00 -0.464 OA ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 N LIG 1 -2.939 2.694 -0.153 0.00 0.00 -0.283 N ATOM 36 H LIG 1 -3.887 2.341 -0.189 0.00 0.00 +0.155 HD BRANCH 35 37 ATOM 37 C LIG 1 -2.722 4.025 -0.166 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -1.558 4.672 -0.071 0.00 0.00 -0.158 NA ATOM 39 N LIG 1 -1.883 5.971 -0.139 0.00 0.00 -0.280 N ATOM 40 H LIG 1 -1.135 6.655 -0.092 0.00 0.00 +0.189 HD ATOM 41 C LIG 1 -3.224 6.195 -0.265 0.00 0.00 +0.035 A ATOM 42 C LIG 1 -3.799 7.554 -0.352 0.00 0.00 +0.065 C ATOM 43 C LIG 1 -3.796 4.943 -0.285 0.00 0.00 +0.068 A ENDBRANCH 35 37 ENDBRANCH 5 35 TORSDOF 9