REMARK Name = BDB028937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.146 4.282 0.900 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.458 3.033 1.143 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.006 1.872 0.583 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.024 1.859 -0.102 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.240 0.683 0.889 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.386 -0.693 0.569 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.309 -1.348 1.143 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.531 -0.417 1.788 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.092 0.822 1.638 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.563 1.960 2.147 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.281 3.012 1.879 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.425 -1.380 -0.174 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -4.119 -2.170 -1.289 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -2.850 -2.306 -1.704 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.119 -2.820 -2.007 0.00 0.00 +0.085 A ATOM 16 C LIG 1 -6.446 -2.690 -1.607 0.00 0.00 +0.132 A ATOM 17 C LIG 1 -6.777 -1.934 -0.474 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -5.763 -1.264 0.227 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 -8.166 -1.816 0.040 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.541 -0.863 0.706 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.014 -2.860 -0.232 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.623 -3.788 -0.362 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.885 -2.826 0.287 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 -7.377 -3.315 -2.393 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 -8.249 -2.910 -2.213 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.326 -0.701 2.545 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.929 -0.489 1.720 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.205 0.842 1.452 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.482 1.518 1.711 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.614 -1.451 1.377 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.319 1.374 0.750 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.363 2.743 0.486 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.116 3.826 0.977 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.461 3.244 -0.189 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.497 2.487 -0.617 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.466 1.157 -0.384 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.395 0.590 0.318 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.547 0.368 -0.805 0.00 0.00 -0.310 N ATOM 39 C LIG 1 6.611 1.132 -1.503 0.00 0.00 +0.138 C ATOM 40 C LIG 1 7.760 0.193 -1.942 0.00 0.00 +0.136 C ATOM 41 O LIG 1 7.218 -0.807 -2.836 0.00 0.00 -0.370 OA ATOM 42 C LIG 1 6.471 -1.656 -1.936 0.00 0.00 +0.136 C ATOM 43 C LIG 1 7.449 -1.889 -0.787 0.00 0.00 +0.036 C ATOM 44 C LIG 1 8.316 -0.636 -0.787 0.00 0.00 +0.036 C ATOM 45 C LIG 1 5.194 -0.904 -1.483 0.00 0.00 +0.138 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7