REMARK Name = BDB037684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.254 -2.600 0.251 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.221 -1.614 0.489 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.001 -0.256 0.359 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.233 0.384 0.669 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.160 -0.535 0.994 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.324 0.305 -0.050 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.401 -0.699 0.444 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.542 -1.722 0.859 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.061 -2.150 0.011 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.948 -2.885 -0.441 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.494 1.842 0.703 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.804 2.312 0.530 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -4.877 1.509 -0.049 0.00 0.00 +0.133 C ATOM 14 O LIG 1 -1.569 2.631 0.897 0.00 0.00 -0.268 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.048 3.747 0.762 0.00 0.00 +0.176 C ATOM 16 C LIG 1 -5.340 3.997 1.543 0.00 0.00 +0.044 C BRANCH 15 17 ATOM 17 C LIG 1 -4.053 4.509 -0.510 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -4.091 5.095 -1.513 0.00 0.00 -0.195 NA ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 7 19 ATOM 19 N LIG 1 2.768 -0.394 0.014 0.00 0.00 -0.299 N ATOM 20 H LIG 1 3.255 -1.154 -0.451 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.482 0.635 0.579 0.00 0.00 +0.245 C ATOM 22 O LIG 1 3.005 1.400 1.408 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 4.906 0.770 0.161 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.790 1.437 1.021 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.143 1.595 0.680 0.00 0.00 +0.056 A ATOM 26 C LIG 1 7.593 1.093 -0.551 0.00 0.00 +0.012 A ATOM 27 C LIG 1 6.714 0.442 -1.417 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.372 0.281 -1.065 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 8.083 2.327 1.605 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.804 2.121 2.922 0.00 0.00 -0.166 F ATOM 31 F LIG 1 8.049 3.675 1.419 0.00 0.00 -0.166 F ATOM 32 F LIG 1 9.386 1.961 1.442 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 7 19 BRANCH 6 33 ATOM 33 C LIG 1 0.501 0.635 -1.527 0.00 0.00 -0.001 C ATOM 34 C LIG 1 -0.636 1.043 -2.436 0.00 0.00 +0.004 C ATOM 35 C LIG 1 0.049 -0.280 -2.642 0.00 0.00 +0.004 C ENDBRANCH 6 33 BRANCH 8 36 ATOM 36 C LIG 1 -3.260 -2.961 1.248 0.00 0.00 +0.109 C ATOM 37 C LIG 1 -4.017 -3.805 0.248 0.00 0.00 +0.029 C ATOM 38 C LIG 1 -4.773 -3.041 1.290 0.00 0.00 +0.029 C ENDBRANCH 8 36 BRANCH 1 40 ATOM 39 C LIG 1 -0.915 -4.273 -1.445 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -0.520 -4.013 0.001 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 9