REMARK Name = BDB030668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.013 0.116 -0.142 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.302 -0.961 0.731 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.243 -1.715 1.244 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.927 -1.411 0.899 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.031 -2.181 1.432 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.632 -0.354 0.037 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -1.691 0.413 -0.485 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -4.655 -1.238 1.039 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -4.997 -1.126 2.480 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -5.451 -2.473 3.085 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -6.606 -3.075 2.385 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -6.736 -4.489 2.724 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -6.534 -2.862 0.922 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -5.132 -2.485 0.392 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 N LIG 1 0.702 -0.037 -0.322 0.00 0.00 -0.216 N ATOM 16 N LIG 1 0.981 0.999 -1.159 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 2.293 1.073 -1.327 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 2.873 0.076 -0.590 0.00 0.00 +0.167 A ATOM 19 C LIG 1 1.882 -0.634 0.054 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 4.309 -0.149 -0.528 0.00 0.00 +0.266 C ATOM 21 N LIG 1 5.035 0.727 -1.304 0.00 0.00 -0.310 N ATOM 22 H LIG 1 4.521 1.441 -1.810 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 4.813 -1.032 0.159 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 6.481 0.698 -1.371 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 7.112 1.373 -0.156 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 8.639 1.490 -0.260 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 9.334 0.223 -0.530 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 9.204 -0.771 0.561 0.00 0.00 +0.112 C ATOM 29 C LIG 1 10.037 -0.441 1.811 0.00 0.00 +0.175 C ATOM 30 O LIG 1 11.422 -0.272 1.486 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 11.592 0.748 0.494 0.00 0.00 +0.175 C ATOM 32 C LIG 1 10.778 0.441 -0.776 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 6 15 BRANCH 1 34 ATOM 33 C LIG 1 -4.178 1.917 -1.449 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -4.136 0.837 -0.600 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -5.006 0.463 -0.226 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -3.221 2.471 -1.977 0.00 0.00 -0.270 OA BRANCH 33 41 ATOM 37 C LIG 1 -9.183 1.658 -2.477 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -7.921 2.407 -2.148 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -6.681 1.756 -1.977 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -6.603 0.036 -2.203 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -5.528 2.503 -1.669 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.609 3.902 -1.569 0.00 0.00 +0.017 A ATOM 43 C LIG 1 -6.829 4.549 -1.744 0.00 0.00 +0.039 A ATOM 44 C LIG 1 -7.966 3.801 -2.026 0.00 0.00 +0.128 A ATOM 45 F LIG 1 -9.127 4.450 -2.188 0.00 0.00 -0.205 F ENDBRANCH 33 41 ENDBRANCH 1 34 TORSDOF 9