REMARK Name = BDB030590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.606 -1.696 -0.618 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.539 -1.718 -1.413 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.517 -1.394 -2.718 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.749 -2.109 -0.838 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -1.821 -2.485 0.450 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.680 -2.439 1.145 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.520 -2.060 0.683 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -2.890 -2.187 -1.654 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -2.939 -1.376 -2.274 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -4.196 -2.396 -1.014 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -4.897 -1.050 -0.664 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -6.415 -1.302 -0.476 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -7.139 -0.035 0.011 0.00 0.00 +0.119 C ATOM 14 N LIG 1 -6.543 0.411 1.284 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -5.125 0.761 1.130 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -4.306 -0.425 0.613 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 -6.648 -2.342 0.482 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -6.619 -1.904 1.357 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -4.685 -0.152 -1.781 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -5.024 0.730 -1.544 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 -7.325 1.496 1.918 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -7.494 2.777 1.085 0.00 0.00 +0.225 C ATOM 23 O LIG 1 -6.869 3.064 0.069 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 -8.438 3.643 1.568 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.921 3.504 2.446 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.571 4.514 1.071 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 1.871 -1.255 -1.094 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 2.033 -0.748 -2.471 0.00 0.00 +0.075 C ATOM 29 C LIG 1 2.945 0.412 -2.786 0.00 0.00 +0.024 C ATOM 30 C LIG 1 1.462 0.587 -2.883 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.994 -2.055 -0.568 0.00 0.00 +0.145 C BRANCH 31 36 ATOM 32 C LIG 1 6.347 0.445 0.603 0.00 0.00 -0.012 A ATOM 33 C LIG 1 6.481 -0.510 -0.415 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.398 -1.310 -0.780 0.00 0.00 +0.129 A ATOM 35 F LIG 1 5.573 -2.215 -1.755 0.00 0.00 -0.205 F ATOM 36 C LIG 1 4.155 -1.182 -0.160 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.015 -0.232 0.862 0.00 0.00 +0.008 A ATOM 38 C LIG 1 5.100 0.571 1.238 0.00 0.00 +0.009 A BRANCH 32 43 ATOM 39 C LIG 1 10.929 2.294 1.194 0.00 0.00 +0.172 C ATOM 40 N LIG 1 9.502 2.094 1.251 0.00 0.00 -0.274 N ATOM 41 N LIG 1 8.734 2.971 1.920 0.00 0.00 -0.179 NA ATOM 42 C LIG 1 7.498 2.485 1.766 0.00 0.00 +0.142 A ATOM 43 C LIG 1 7.464 1.293 0.999 0.00 0.00 +0.020 A ATOM 44 C LIG 1 8.793 1.072 0.686 0.00 0.00 +0.116 A ENDBRANCH 32 43 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 12