REMARK Name = BDB054545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.212 0.674 -0.870 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.707 0.149 0.321 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.657 0.248 0.622 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.532 0.869 -0.272 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -1.036 1.388 -1.470 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.327 1.288 -1.767 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.951 0.968 0.039 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.947 -0.093 0.040 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -5.211 0.410 0.404 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -6.335 -0.436 0.471 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -6.111 -1.768 0.173 0.00 0.00 +0.122 A ATOM 12 N LIG 1 -4.920 -2.281 -0.185 0.00 0.00 -0.239 NA ATOM 13 S LIG 1 -5.130 2.105 0.749 0.00 0.00 -0.095 S ATOM 14 C LIG 1 -3.838 -1.480 -0.256 0.00 0.00 +0.125 A ATOM 15 C LIG 1 -3.473 2.189 0.404 0.00 0.00 +0.055 A BRANCH 10 16 ATOM 16 C LIG 1 -7.646 0.032 0.849 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -8.362 1.009 0.193 0.00 0.00 +0.113 A ATOM 18 N LIG 1 -9.555 1.111 0.849 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -10.329 1.737 0.651 0.00 0.00 +0.188 HD ATOM 20 N LIG 1 -9.683 0.242 1.865 0.00 0.00 -0.182 NA ATOM 21 C LIG 1 -8.520 -0.416 1.865 0.00 0.00 +0.142 A ENDBRANCH 10 16 BRANCH 14 22 ATOM 22 N LIG 1 -2.668 -2.114 -0.638 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -2.866 -3.021 -1.042 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -1.984 -1.543 -1.114 0.00 0.00 +0.144 HD ENDBRANCH 14 22 ENDBRANCH 4 7 BRANCH 1 28 ATOM 25 N LIG 1 4.796 0.151 -1.237 0.00 0.00 -0.269 N ATOM 26 H LIG 1 4.654 0.123 -2.235 0.00 0.00 +0.156 HD ATOM 27 C LIG 1 3.645 0.211 -0.464 0.00 0.00 +0.308 C ATOM 28 N LIG 1 2.568 0.605 -1.249 0.00 0.00 -0.269 N ATOM 29 H LIG 1 2.806 1.041 -2.126 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 3.584 -0.043 0.731 0.00 0.00 -0.252 OA BRANCH 25 34 ATOM 31 C LIG 1 8.220 -0.421 2.357 0.00 0.00 +0.044 C ATOM 32 C LIG 1 7.836 -0.352 0.908 0.00 0.00 -0.049 A ATOM 33 C LIG 1 6.498 -0.124 0.544 0.00 0.00 +0.026 A ATOM 34 C LIG 1 6.115 -0.092 -0.799 0.00 0.00 +0.035 A ATOM 35 C LIG 1 7.090 -0.290 -1.784 0.00 0.00 +0.023 A ATOM 36 C LIG 1 8.419 -0.532 -1.433 0.00 0.00 +0.002 A ATOM 37 C LIG 1 8.790 -0.570 -0.090 0.00 0.00 +0.003 A ENDBRANCH 25 34 ENDBRANCH 1 28 TORSDOF 5