REMARK Name = BDB038311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.705 -1.454 -1.212 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.195 -2.631 -0.646 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -1.946 -3.354 0.200 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.074 -3.125 -0.967 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.871 -2.447 -1.886 0.00 0.00 +0.159 A ATOM 6 C LIG 1 0.382 -1.258 -2.438 0.00 0.00 +0.166 A ATOM 7 F LIG 1 1.129 -0.571 -3.314 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.881 -0.762 -2.112 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.297 -0.306 -1.538 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -5.638 -0.215 -0.176 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -4.614 -0.481 0.735 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -3.348 -0.842 0.412 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -3.057 -0.983 -0.896 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -3.996 -0.712 -1.889 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -6.937 0.112 0.214 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -7.124 1.190 1.196 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -7.861 0.771 2.506 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -7.815 -0.758 2.733 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -8.084 -1.649 1.522 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.902 -0.985 0.167 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -7.117 1.317 3.685 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 -6.119 1.125 3.617 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -7.232 2.327 3.761 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -9.305 1.407 2.566 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 -10.252 1.060 1.413 0.00 0.00 +0.371 C ATOM 26 F LIG 1 -11.409 1.765 1.542 0.00 0.00 -0.206 F ATOM 27 F LIG 1 -10.605 -0.247 1.489 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -9.942 1.097 3.829 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 -10.352 0.217 3.742 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -6.282 -0.017 -2.650 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -9.757 3.352 -2.624 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -8.448 2.855 -2.514 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -7.236 3.462 -2.247 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -6.354 2.484 -2.292 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -6.945 1.272 -2.533 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -8.287 1.489 -2.689 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -9.245 0.584 -2.950 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -10.454 1.174 -3.030 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -10.760 2.479 -2.871 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -10.082 4.692 -2.476 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -9.408 5.234 -1.952 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -11.063 4.833 -2.277 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 2.109 -2.836 -2.321 0.00 0.00 -0.480 OA BRANCH 43 44 ATOM 44 C LIG 1 2.613 -4.086 -1.868 0.00 0.00 +0.324 C BRANCH 44 45 ATOM 45 C LIG 1 3.248 -3.989 -0.482 0.00 0.00 +0.251 C ATOM 46 N LIG 1 4.227 -3.021 -0.388 0.00 0.00 -0.312 N ATOM 47 H LIG 1 4.416 -2.451 -1.206 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 2.918 -4.718 0.449 0.00 0.00 -0.272 OA BRANCH 46 49 ATOM 49 C LIG 1 4.943 -2.795 0.848 0.00 0.00 +0.106 C BRANCH 49 50 ATOM 50 C LIG 1 6.041 -1.747 0.712 0.00 0.00 +0.037 C BRANCH 50 51 ATOM 51 C LIG 1 5.481 -0.330 0.563 0.00 0.00 +0.103 C BRANCH 51 52 ATOM 52 N LIG 1 6.561 0.660 0.538 0.00 0.00 -0.343 N ATOM 53 H LIG 1 7.099 0.651 1.413 0.00 0.00 +0.146 HD BRANCH 52 54 ATOM 54 C LIG 1 7.409 0.712 -0.571 0.00 0.00 +0.040 A ATOM 55 C LIG 1 8.779 0.896 -0.429 0.00 0.00 +0.070 A ATOM 56 C LIG 1 9.601 0.971 0.780 0.00 0.00 +0.256 C ATOM 57 N LIG 1 10.896 1.143 0.374 0.00 0.00 -0.222 N ATOM 58 C LIG 1 10.997 1.112 -0.990 0.00 0.00 +0.255 C ATOM 59 O LIG 1 11.994 1.171 -1.683 0.00 0.00 -0.270 OA ATOM 60 O LIG 1 9.164 0.852 1.911 0.00 0.00 -0.269 OA ATOM 61 C LIG 1 9.639 0.978 -1.511 0.00 0.00 +0.051 A ATOM 62 C LIG 1 9.192 0.904 -2.813 0.00 0.00 +0.014 A ATOM 63 C LIG 1 7.819 0.751 -3.001 0.00 0.00 +0.003 A ATOM 64 C LIG 1 6.942 0.662 -1.895 0.00 0.00 +0.024 A BRANCH 57 65 ATOM 65 C LIG 1 12.055 1.088 1.252 0.00 0.00 +0.171 C ATOM 66 C LIG 1 12.265 -0.358 1.712 0.00 0.00 +0.240 C ATOM 67 O LIG 1 11.848 -1.339 1.099 0.00 0.00 -0.273 OA ATOM 68 N LIG 1 13.023 -0.518 2.851 0.00 0.00 -0.255 N ATOM 69 H LIG 1 13.167 -1.470 3.160 0.00 0.00 +0.158 HD ATOM 70 C LIG 1 13.477 0.457 3.703 0.00 0.00 +0.219 C ATOM 71 O LIG 1 14.086 0.166 4.728 0.00 0.00 -0.275 OA ATOM 72 C LIG 1 13.245 1.889 3.279 0.00 0.00 +0.098 C ATOM 73 C LIG 1 11.973 2.022 2.456 0.00 0.00 +0.041 C ENDBRANCH 57 65 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 18