REMARK Name = BDB058576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 -0.702 0.353 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.006 0.795 0.327 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.097 1.627 -0.841 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.185 2.934 -0.448 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.188 4.013 -1.342 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.105 3.740 -2.680 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.392 2.448 -3.109 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.112 5.033 -3.819 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.433 2.908 0.902 0.00 0.00 -0.350 N ATOM 10 H LIG 1 -0.642 3.725 1.461 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.391 1.383 -2.200 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.305 1.632 1.395 0.00 0.00 +0.110 A BRANCH 12 13 ATOM 13 C LIG 1 -0.481 1.290 2.783 0.00 0.00 +0.283 C ATOM 14 N LIG 1 -1.706 1.671 3.294 0.00 0.00 -0.192 N ATOM 15 H LIG 1 -2.480 1.804 2.648 0.00 0.00 +0.183 HD ATOM 16 O LIG 1 0.340 0.683 3.465 0.00 0.00 -0.266 OA BRANCH 14 17 ATOM 17 O LIG 1 -2.033 1.049 4.530 0.00 0.00 -0.295 OA ATOM 18 H LIG 1 -1.181 0.620 4.781 0.00 0.00 +0.241 HD ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.534 -1.168 1.012 0.00 0.00 +0.235 C ATOM 20 N LIG 1 2.560 -0.251 1.056 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.426 0.673 0.671 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.678 -2.333 1.394 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 3.875 -0.583 1.549 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 4.839 -0.731 0.401 0.00 0.00 -0.030 A ATOM 25 C LIG 1 4.914 -1.942 -0.303 0.00 0.00 +0.005 A ATOM 26 C LIG 1 5.785 -2.079 -1.384 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.583 -1.007 -1.777 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.510 0.204 -1.092 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.639 0.344 -0.009 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 30 ATOM 30 N LIG 1 -0.925 -1.353 1.059 0.00 0.00 -0.291 NA ATOM 31 H LIG 1 -0.684 -2.348 1.141 0.00 0.00 +0.124 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.278 -1.224 0.466 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -3.198 -2.118 1.345 0.00 0.00 +0.252 C ATOM 34 N LIG 1 -3.747 -1.580 2.474 0.00 0.00 -0.196 N ATOM 35 H LIG 1 -4.479 -2.132 2.910 0.00 0.00 +0.182 HD ATOM 36 O LIG 1 -3.380 -3.315 1.104 0.00 0.00 -0.272 OA BRANCH 34 37 ATOM 37 O LIG 1 -3.823 -0.186 2.629 0.00 0.00 -0.295 OA ATOM 38 H LIG 1 -3.222 -0.047 3.395 0.00 0.00 +0.241 HD ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -2.370 -1.667 -1.016 0.00 0.00 +0.031 C BRANCH 39 41 ATOM 40 C LIG 1 -3.770 0.292 -1.881 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.638 -1.231 -1.792 0.00 0.00 -0.015 C ATOM 42 C LIG 1 -4.936 -1.844 -1.272 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 12