REMARK Name = BDB049486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.680 -0.694 0.250 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -0.839 -1.282 -0.696 0.00 0.00 +0.074 A ATOM 3 C LIG 1 0.524 -1.450 -0.466 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.078 -1.006 0.742 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.470 -1.208 0.884 0.00 0.00 +0.135 A ATOM 6 N LIG 1 3.201 -1.845 -0.057 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 2.553 -2.213 -1.167 0.00 0.00 +0.223 A ATOM 8 C LIG 1 0.223 -0.415 1.707 0.00 0.00 +0.017 A ATOM 9 N LIG 1 1.252 -2.041 -1.417 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.140 -0.260 1.456 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 3.114 -0.781 2.079 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.741 0.107 2.397 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 4.386 -1.069 2.450 0.00 0.00 +0.120 A ATOM 14 N LIG 1 5.161 -2.011 1.827 0.00 0.00 -0.264 N ATOM 15 H LIG 1 4.893 -2.561 1.017 0.00 0.00 +0.190 HD ATOM 16 N LIG 1 6.400 -2.133 2.350 0.00 0.00 -0.177 NA ATOM 17 C LIG 1 6.400 -1.246 3.358 0.00 0.00 +0.073 A ATOM 18 C LIG 1 5.168 -0.555 3.455 0.00 0.00 +0.068 A BRANCH 17 19 ATOM 19 C LIG 1 7.613 -1.061 4.199 0.00 0.00 +0.153 C BRANCH 19 20 ATOM 20 C LIG 1 8.515 -0.004 3.586 0.00 0.00 +0.223 C ATOM 21 N LIG 1 9.120 -0.435 2.415 0.00 0.00 -0.285 N ATOM 22 H LIG 1 8.794 -1.336 2.066 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.652 1.095 4.122 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 9.972 0.295 1.561 0.00 0.00 +0.036 A ATOM 25 C LIG 1 10.403 -0.344 0.393 0.00 0.00 +0.061 A ATOM 26 C LIG 1 11.214 0.333 -0.512 0.00 0.00 +0.125 A ATOM 27 F LIG 1 11.606 -0.286 -1.634 0.00 0.00 -0.205 F ATOM 28 C LIG 1 11.614 1.642 -0.277 0.00 0.00 +0.038 A ATOM 29 C LIG 1 11.201 2.282 0.890 0.00 0.00 +0.005 A ATOM 30 C LIG 1 10.388 1.608 1.808 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 31 ATOM 31 O LIG 1 -3.026 -0.493 0.115 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.648 -1.012 -1.062 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.154 -0.756 -0.986 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -5.472 0.744 -1.030 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -6.903 1.107 -1.004 0.00 0.00 -0.300 NA BRANCH 35 37 ATOM 36 C LIG 1 -7.009 1.129 1.510 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -7.623 0.648 0.195 0.00 0.00 +0.081 C ENDBRANCH 35 37 BRANCH 35 38 ATOM 38 C LIG 1 -7.587 0.709 -2.248 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 C LIG 1 -8.921 1.430 -2.486 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 O LIG 1 -9.390 1.114 -3.792 0.00 0.00 -0.286 OA BRANCH 40 41 ATOM 41 P LIG 1 -10.814 1.719 -4.198 0.00 0.00 +0.472 P ATOM 42 O LIG 1 -11.018 3.179 -4.009 0.00 0.00 -0.228 OA BRANCH 41 43 ATOM 43 O LIG 1 -11.893 0.763 -3.515 0.00 0.00 -0.303 OA ATOM 44 H LIG 1 -11.919 -0.102 -3.963 0.00 0.00 +0.222 HD ENDBRANCH 41 43 BRANCH 41 45 ATOM 45 O LIG 1 -10.984 1.289 -5.733 0.00 0.00 -0.303 OA ATOM 46 H LIG 1 -10.738 2.038 -6.312 0.00 0.00 +0.222 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17