REMARK Name = BDB059878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.558 -1.765 1.294 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -3.388 -1.220 0.767 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -2.185 -2.054 0.818 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.956 -1.418 0.128 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.403 -0.658 -1.128 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.458 0.411 -0.818 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -3.164 0.201 0.520 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -4.602 -2.872 1.827 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -8.261 0.378 1.045 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -7.799 -0.123 2.271 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -6.588 -0.816 2.349 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.820 -1.001 1.198 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.285 -0.534 -0.034 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -7.497 0.162 -0.105 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -10.123 1.670 -0.014 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -9.492 1.068 1.056 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -9.949 1.126 1.956 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -9.725 1.733 -1.169 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -12.173 2.939 -0.512 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -11.421 2.289 0.386 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 0.014 -2.451 -0.219 0.00 0.00 -0.319 N ATOM 22 H LIG 1 -0.340 -3.227 -0.768 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 1.313 -2.119 -0.396 0.00 0.00 +0.159 A ATOM 24 S LIG 1 2.381 -3.219 -1.180 0.00 0.00 -0.046 S ATOM 25 C LIG 1 3.671 -2.112 -0.982 0.00 0.00 +0.067 A ATOM 26 C LIG 1 3.204 -0.977 -0.356 0.00 0.00 +0.135 A ATOM 27 N LIG 1 1.862 -0.988 -0.019 0.00 0.00 -0.232 NA BRANCH 25 28 ATOM 28 S LIG 1 5.289 -2.458 -1.559 0.00 0.00 -0.107 S BRANCH 28 29 ATOM 29 C LIG 1 6.255 -2.311 -0.024 0.00 0.00 +0.170 C BRANCH 29 30 ATOM 30 C LIG 1 6.761 -0.930 0.183 0.00 0.00 +0.206 A ATOM 31 O LIG 1 7.939 -0.607 -0.436 0.00 0.00 -0.443 OA ATOM 32 C LIG 1 8.163 0.699 -0.084 0.00 0.00 +0.131 A ATOM 33 C LIG 1 7.122 1.084 0.732 0.00 0.00 +0.156 A ATOM 34 N LIG 1 6.240 0.047 0.899 0.00 0.00 -0.221 NA BRANCH 32 35 ATOM 35 C LIG 1 9.400 1.354 -0.628 0.00 0.00 +0.022 C ATOM 36 C LIG 1 9.502 2.814 -0.151 0.00 0.00 +0.019 C ATOM 37 C LIG 1 10.646 0.592 -0.145 0.00 0.00 +0.019 C ATOM 38 C LIG 1 9.358 1.342 -2.167 0.00 0.00 +0.019 C ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9