REMARK Name = BDB019251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.319 0.279 -1.833 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -5.110 1.167 -0.772 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -3.926 1.052 -0.072 0.00 0.00 +0.040 A ATOM 4 N LIG 1 -3.527 1.810 1.018 0.00 0.00 -0.283 N ATOM 5 H LIG 1 -4.063 2.544 1.457 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 -2.284 1.402 1.495 0.00 0.00 +0.243 C ATOM 7 C LIG 1 -1.776 0.246 0.549 0.00 0.00 +0.134 C ATOM 8 N LIG 1 -1.485 -1.047 1.269 0.00 0.00 -0.281 NA ATOM 9 C LIG 1 -0.011 -1.144 1.389 0.00 0.00 +0.071 C ATOM 10 C LIG 1 0.570 0.206 0.910 0.00 0.00 +0.082 C ATOM 11 C LIG 1 1.966 0.104 0.385 0.00 0.00 +0.116 A ATOM 12 N LIG 1 2.598 -1.098 0.189 0.00 0.00 -0.327 N ATOM 13 C LIG 1 2.005 -2.381 0.495 0.00 0.00 +0.125 C ATOM 14 C LIG 1 3.857 -0.861 -0.296 0.00 0.00 +0.069 A ATOM 15 C LIG 1 3.929 0.528 -0.368 0.00 0.00 +0.090 A ATOM 16 C LIG 1 5.100 1.141 -0.831 0.00 0.00 +0.044 A ATOM 17 C LIG 1 6.178 0.327 -1.211 0.00 0.00 +0.061 A ATOM 18 C LIG 1 6.083 -1.071 -1.126 0.00 0.00 +0.017 A ATOM 19 C LIG 1 4.917 -1.695 -0.664 0.00 0.00 +0.029 A ATOM 20 N LIG 1 2.759 1.103 0.062 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 0.483 -2.307 0.497 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -0.453 0.654 -0.146 0.00 0.00 +0.068 C ATOM 23 O LIG 1 -1.729 1.859 2.482 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -2.955 0.101 -0.388 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.158 -0.789 -1.431 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -4.349 -0.694 -2.157 0.00 0.00 +0.019 A ENDROOT BRANCH 22 27 ATOM 27 C LIG 1 -0.376 2.085 -0.659 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -0.820 2.368 -1.961 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.283 1.364 -2.725 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -0.792 3.664 -2.477 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.358 3.986 -4.071 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.310 4.712 -1.698 0.00 0.00 +0.023 A ATOM 33 C LIG 1 0.143 4.454 -0.405 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.110 3.153 0.110 0.00 0.00 +0.007 A ENDBRANCH 22 27 BRANCH 1 36 ATOM 35 N LIG 1 -7.522 0.411 -3.199 0.00 0.00 -0.191 NA ATOM 36 C LIG 1 -6.534 0.352 -2.593 0.00 0.00 +0.099 C ENDBRANCH 1 36 BRANCH 17 37 ATOM 37 C LIG 1 7.408 0.997 -1.699 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.579 2.198 -1.797 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.376 0.128 -2.043 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.109 0.707 -2.341 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 17 37 BRANCH 8 41 ATOM 41 C LIG 1 -2.201 -1.187 2.545 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.514 -2.579 3.015 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.503 -3.784 2.109 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.491 -3.666 3.220 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 6