REMARK Name = BDB038317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.487 0.826 -1.150 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.435 0.012 -0.825 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -0.927 0.542 0.351 0.00 0.00 +0.147 A ATOM 4 C LIG 1 0.134 -0.155 0.963 0.00 0.00 +0.150 A ATOM 5 N LIG 1 0.595 -1.272 0.341 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 0.023 -1.655 -0.820 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.600 1.696 0.701 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -1.004 -1.081 -1.476 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -2.517 1.846 -0.232 0.00 0.00 +0.202 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.677 0.273 2.177 0.00 0.00 -0.327 N ATOM 11 H LIG 1 0.478 1.262 2.316 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 2.034 -0.168 2.450 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 2.541 0.507 3.727 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 3.820 -0.120 4.291 0.00 0.00 +0.003 C BRANCH 14 15 ATOM 15 C LIG 1 4.971 -0.195 3.287 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 6.256 -0.684 3.958 0.00 0.00 +0.101 C BRANCH 16 17 ATOM 17 N LIG 1 7.309 -0.904 2.971 0.00 0.00 -0.343 N ATOM 18 H LIG 1 7.585 -0.043 2.485 0.00 0.00 +0.146 HD BRANCH 17 19 ATOM 19 C LIG 1 7.304 -2.011 2.127 0.00 0.00 +0.040 A ATOM 20 C LIG 1 7.971 -1.987 0.907 0.00 0.00 +0.070 A ATOM 21 C LIG 1 8.645 -0.884 0.220 0.00 0.00 +0.256 C ATOM 22 N LIG 1 9.158 -1.387 -0.943 0.00 0.00 -0.222 N ATOM 23 C LIG 1 8.835 -2.706 -1.100 0.00 0.00 +0.255 C ATOM 24 O LIG 1 9.118 -3.462 -2.009 0.00 0.00 -0.270 OA ATOM 25 O LIG 1 8.672 0.264 0.624 0.00 0.00 -0.269 OA ATOM 26 C LIG 1 8.070 -3.096 0.081 0.00 0.00 +0.051 A ATOM 27 C LIG 1 7.517 -4.315 0.413 0.00 0.00 +0.014 A ATOM 28 C LIG 1 6.852 -4.388 1.635 0.00 0.00 +0.003 A ATOM 29 C LIG 1 6.760 -3.258 2.480 0.00 0.00 +0.024 A BRANCH 22 30 ATOM 30 C LIG 1 9.885 -0.622 -1.946 0.00 0.00 +0.171 C ATOM 31 C LIG 1 8.972 0.463 -2.515 0.00 0.00 +0.240 C ATOM 32 O LIG 1 7.867 0.214 -2.995 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 9.419 1.757 -2.433 0.00 0.00 -0.255 N ATOM 34 H LIG 1 8.795 2.457 -2.815 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 10.375 2.252 -1.585 0.00 0.00 +0.219 C ATOM 36 O LIG 1 10.498 3.462 -1.420 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 11.214 1.251 -0.832 0.00 0.00 +0.098 C ATOM 38 C LIG 1 11.254 -0.109 -1.507 0.00 0.00 +0.041 C ENDBRANCH 22 30 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 39 ATOM 39 C LIG 1 -3.371 0.657 -2.291 0.00 0.00 +0.161 C BRANCH 39 44 ATOM 40 C LIG 1 -6.765 2.347 -2.127 0.00 0.00 +0.074 A ATOM 41 N LIG 1 -7.479 1.559 -1.298 0.00 0.00 -0.253 NA ATOM 42 C LIG 1 -6.880 0.444 -0.817 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -5.576 0.010 -1.104 0.00 0.00 +0.053 A ATOM 44 C LIG 1 -4.831 0.853 -1.944 0.00 0.00 -0.003 A ATOM 45 C LIG 1 -5.454 2.015 -2.466 0.00 0.00 +0.035 A BRANCH 40 50 ATOM 46 C LIG 1 -8.889 5.823 -3.594 0.00 0.00 +0.158 A ATOM 47 C LIG 1 -9.560 4.651 -3.240 0.00 0.00 +0.166 A ATOM 48 F LIG 1 -10.895 4.580 -3.354 0.00 0.00 -0.202 F ATOM 49 C LIG 1 -8.873 3.533 -2.765 0.00 0.00 +0.055 A ATOM 50 C LIG 1 -7.473 3.541 -2.631 0.00 0.00 +0.038 A ATOM 51 C LIG 1 -6.818 4.731 -2.986 0.00 0.00 +0.136 A ATOM 52 F LIG 1 -5.485 4.838 -2.864 0.00 0.00 -0.205 F ATOM 53 C LIG 1 -7.504 5.855 -3.462 0.00 0.00 +0.087 A BRANCH 46 55 ATOM 54 C LIG 1 -9.030 8.081 -4.343 0.00 0.00 +0.277 C ATOM 55 O LIG 1 -9.674 6.849 -4.045 0.00 0.00 -0.492 OA ENDBRANCH 46 55 ENDBRANCH 40 50 BRANCH 43 56 ATOM 56 N LIG 1 -5.158 -1.188 -0.533 0.00 0.00 -0.327 N ATOM 57 C LIG 1 -4.733 -1.098 0.880 0.00 0.00 +0.129 C ATOM 58 C LIG 1 -4.912 -2.478 1.599 0.00 0.00 +0.064 C ATOM 59 C LIG 1 -4.199 -3.561 0.753 0.00 0.00 +0.028 C ATOM 60 C LIG 1 -4.684 -3.574 -0.698 0.00 0.00 +0.021 C ATOM 61 C LIG 1 -4.491 -2.203 -1.345 0.00 0.00 +0.105 C BRANCH 58 62 ATOM 62 N LIG 1 -4.241 -2.457 2.920 0.00 0.00 -0.321 NA ATOM 63 H LIG 1 -3.318 -2.026 2.848 0.00 0.00 +0.119 HD ATOM 64 H LIG 1 -4.787 -1.846 3.536 0.00 0.00 +0.119 HD ENDBRANCH 58 62 BRANCH 58 65 ATOM 65 C LIG 1 -6.441 -2.745 1.797 0.00 0.00 +0.202 C BRANCH 65 66 ATOM 66 C LIG 1 -6.804 -4.136 2.338 0.00 0.00 +0.371 C ATOM 67 F LIG 1 -6.429 -4.289 3.630 0.00 0.00 -0.206 F ATOM 68 F LIG 1 -8.165 -4.241 2.341 0.00 0.00 -0.206 F ENDBRANCH 65 66 BRANCH 65 69 ATOM 69 O LIG 1 -6.984 -1.715 2.667 0.00 0.00 -0.384 OA ATOM 70 H LIG 1 -7.824 -2.068 3.023 0.00 0.00 +0.210 HD ENDBRANCH 65 69 ENDBRANCH 58 65 ENDBRANCH 43 56 ENDBRANCH 39 44 ENDBRANCH 1 39 TORSDOF 18