REMARK Name = BDB055865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 -1.050 -0.307 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -4.313 -2.530 -0.177 0.00 0.00 +0.059 C ATOM 3 C LIG 1 -4.576 -2.988 1.260 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -3.791 -2.335 2.317 0.00 0.00 -0.328 N ATOM 5 H LIG 1 -3.764 -2.931 3.146 0.00 0.00 +0.147 HD ATOM 6 C LIG 1 -2.446 -2.060 2.051 0.00 0.00 +0.131 A ATOM 7 N LIG 1 -1.583 -2.674 2.872 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.290 -2.388 2.685 0.00 0.00 +0.225 A ATOM 9 N LIG 1 0.213 -1.559 1.764 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -0.664 -0.943 0.951 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -2.042 -1.162 1.058 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.021 -0.432 0.228 0.00 0.00 +0.023 C ENDROOT BRANCH 1 14 ATOM 13 O LIG 1 -5.537 -0.755 -2.153 0.00 0.00 -0.271 OA ATOM 14 C LIG 1 -5.067 -0.285 -1.125 0.00 0.00 +0.240 C ATOM 15 N LIG 1 -5.428 0.925 -0.594 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -5.177 1.134 0.367 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.503 1.708 -1.171 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 -6.518 3.123 -0.602 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 O LIG 1 -6.674 3.084 0.817 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 -7.553 2.710 1.003 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 14 BRANCH 10 21 ATOM 21 N LIG 1 -0.186 -0.049 -0.048 0.00 0.00 -0.299 N ATOM 22 H LIG 1 -0.616 -0.288 -0.937 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 1.114 0.477 -0.210 0.00 0.00 +0.034 A ATOM 24 C LIG 1 1.979 0.708 0.867 0.00 0.00 +0.047 A ATOM 25 C LIG 1 3.243 1.282 0.677 0.00 0.00 +0.085 A ATOM 26 CL LIG 1 4.197 1.590 2.084 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 3.660 1.632 -0.611 0.00 0.00 +0.147 A ATOM 28 C LIG 1 2.776 1.480 -1.683 0.00 0.00 +0.049 A ATOM 29 C LIG 1 1.517 0.909 -1.482 0.00 0.00 +0.027 A BRANCH 27 30 ATOM 30 O LIG 1 4.863 2.221 -0.916 0.00 0.00 -0.454 OA BRANCH 30 31 ATOM 31 C LIG 1 6.034 1.543 -0.563 0.00 0.00 +0.137 A ATOM 32 C LIG 1 6.281 0.156 -0.772 0.00 0.00 +0.031 A ATOM 33 C LIG 1 7.527 -0.342 -0.367 0.00 0.00 +0.023 A ATOM 34 S LIG 1 7.671 -2.035 -0.660 0.00 0.00 -0.097 S ATOM 35 C LIG 1 6.120 -2.122 -1.351 0.00 0.00 +0.046 A ATOM 36 C LIG 1 8.513 0.487 0.206 0.00 0.00 +0.016 A ATOM 37 C LIG 1 8.253 1.847 0.363 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.493 -0.898 -1.359 0.00 0.00 +0.020 A ATOM 39 C LIG 1 7.030 2.372 -0.025 0.00 0.00 +0.047 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 10 21 TORSDOF 8