REMARK Name = BDB059458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.375 -1.100 -0.966 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.000 0.168 -1.564 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -3.475 0.310 -1.169 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -3.608 0.444 0.362 0.00 0.00 +0.022 C ATOM 5 C LIG 1 -2.471 -0.222 1.143 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.946 -1.455 0.419 0.00 0.00 +0.022 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.931 -2.037 -0.942 0.00 0.00 +0.263 C ATOM 8 N LIG 1 0.071 -0.958 -0.913 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.489 -0.086 -0.589 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.584 -3.192 -1.161 0.00 0.00 -0.269 OA BRANCH 7 14 ATOM 11 C LIG 1 4.965 -0.979 -0.130 0.00 0.00 +0.052 A ATOM 12 C LIG 1 3.913 -0.063 -0.117 0.00 0.00 +0.134 A ATOM 13 N LIG 1 2.618 -0.383 -0.376 0.00 0.00 -0.249 NA ATOM 14 C LIG 1 2.362 -1.688 -0.664 0.00 0.00 +0.125 A ATOM 15 C LIG 1 3.337 -2.674 -0.701 0.00 0.00 +0.035 A ATOM 16 C LIG 1 4.655 -2.308 -0.431 0.00 0.00 +0.027 A BRANCH 11 18 ATOM 17 C LIG 1 6.816 0.565 0.492 0.00 0.00 +0.241 C ATOM 18 N LIG 1 6.315 -0.664 0.129 0.00 0.00 -0.281 N ATOM 19 H LIG 1 6.974 -1.431 0.092 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 6.176 1.585 0.715 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 9.154 -0.018 -0.155 0.00 0.00 -0.007 C ATOM 22 C LIG 1 8.289 0.578 0.683 0.00 0.00 +0.064 C BRANCH 21 23 ATOM 23 C LIG 1 10.658 -0.011 -0.043 0.00 0.00 +0.111 C BRANCH 23 25 ATOM 24 C LIG 1 11.252 2.277 0.486 0.00 0.00 +0.104 C ATOM 25 N LIG 1 11.204 0.894 0.976 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 12.553 0.472 1.363 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 N LIG 1 -4.030 1.487 -1.831 0.00 0.00 -0.311 N ATOM 28 H LIG 1 -3.605 1.747 -2.715 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 -5.396 1.479 -2.064 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -6.228 0.836 -1.240 0.00 0.00 -0.213 NA ATOM 31 C LIG 1 -7.555 0.880 -1.514 0.00 0.00 +0.096 A ATOM 32 C LIG 1 -8.072 1.567 -2.595 0.00 0.00 +0.085 A ATOM 33 CL LIG 1 -9.738 1.727 -2.979 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -7.130 2.185 -3.384 0.00 0.00 +0.136 A ATOM 35 N LIG 1 -5.800 2.150 -3.148 0.00 0.00 -0.221 NA BRANCH 31 36 ATOM 36 C LIG 1 -8.372 0.149 -0.554 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -8.342 0.208 0.877 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -9.284 -0.705 1.352 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -9.530 -0.901 2.716 0.00 0.00 +0.026 A ATOM 40 C LIG 1 -8.787 -0.141 3.625 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.835 0.776 3.184 0.00 0.00 +0.001 A ATOM 42 N LIG 1 -9.848 -1.313 0.254 0.00 0.00 -0.360 N ATOM 43 H LIG 1 -10.556 -2.032 0.300 0.00 0.00 +0.165 HD ATOM 44 C LIG 1 -7.604 0.960 1.816 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -9.291 -0.824 -0.899 0.00 0.00 +0.093 A ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 9