REMARK Name = BDB043021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.554 -1.220 0.025 0.00 0.00 +0.126 A ATOM 2 N LIG 1 1.155 -0.238 0.863 0.00 0.00 -0.200 N ATOM 3 C LIG 1 0.585 1.038 0.992 0.00 0.00 +0.163 A ATOM 4 C LIG 1 1.382 1.755 1.863 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.402 0.853 2.217 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -0.556 1.403 0.338 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -1.128 0.505 -0.426 0.00 0.00 +0.124 A ATOM 8 N LIG 1 2.288 -0.333 1.627 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -0.579 -0.875 -0.617 0.00 0.00 +0.087 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.188 3.169 2.322 0.00 0.00 +0.018 C ATOM 11 C LIG 1 2.362 4.061 1.912 0.00 0.00 +0.012 C ATOM 12 C LIG 1 0.959 3.245 3.833 0.00 0.00 +0.012 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 N LIG 1 1.096 -2.509 -0.132 0.00 0.00 -0.323 N ATOM 14 H LIG 1 0.696 -2.992 -0.935 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 2.517 -2.848 -0.022 0.00 0.00 +0.160 C BRANCH 15 21 ATOM 16 C LIG 1 6.319 0.788 -2.439 0.00 0.00 +0.064 C ATOM 17 C LIG 1 5.627 -0.363 -3.074 0.00 0.00 +0.029 A ATOM 18 N LIG 1 4.749 -1.169 -2.372 0.00 0.00 -0.297 N ATOM 19 C LIG 1 4.182 -2.185 -3.081 0.00 0.00 +0.178 A ATOM 20 N LIG 1 3.352 -2.914 -2.389 0.00 0.00 -0.225 NA ATOM 21 C LIG 1 3.385 -2.326 -1.127 0.00 0.00 +0.078 A ATOM 22 S LIG 1 4.739 -2.193 -4.723 0.00 0.00 -0.057 S ATOM 23 C LIG 1 4.256 -1.242 -1.106 0.00 0.00 +0.118 A ATOM 24 C LIG 1 5.737 -0.775 -4.354 0.00 0.00 +0.070 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 N LIG 1 -2.279 0.925 -1.048 0.00 0.00 -0.329 N ATOM 26 H LIG 1 -2.553 1.848 -0.724 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.381 0.075 -1.461 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 -4.114 -0.543 -0.259 0.00 0.00 +0.037 C ATOM 29 C LIG 1 -5.194 -1.528 -0.739 0.00 0.00 +0.133 C ATOM 30 C LIG 1 -6.005 -2.067 0.453 0.00 0.00 +0.112 C ATOM 31 N LIG 1 -6.600 -0.994 1.250 0.00 0.00 -0.314 NA ATOM 32 H LIG 1 -7.109 -1.403 2.034 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 -5.567 -0.098 1.770 0.00 0.00 +0.081 C ATOM 34 C LIG 1 -4.752 0.529 0.640 0.00 0.00 +0.023 C BRANCH 29 35 ATOM 35 O LIG 1 -4.569 -2.608 -1.431 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -5.274 -3.208 -1.734 0.00 0.00 +0.210 HD ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 8