REMARK Name = BDB004245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.623 -0.514 1.793 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 0.804 0.640 2.201 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.072 1.148 1.053 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.979 0.015 0.579 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.161 -0.310 1.528 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -2.985 -0.387 0.358 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -2.087 0.413 -0.426 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.130 -1.179 0.132 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.790 -1.618 1.273 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.392 -0.408 0.306 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.141 -0.816 1.415 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.539 -0.843 1.377 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.234 -0.478 0.214 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.485 -0.085 -0.904 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.085 -0.053 -0.857 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.759 -0.483 0.217 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.380 0.915 0.478 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.908 0.753 0.468 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.447 0.199 -0.734 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.754 -0.842 -1.290 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.423 -1.518 -2.313 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.817 -2.593 -2.946 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.549 -3.011 -2.567 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.877 -2.331 -1.548 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.456 -1.214 -0.917 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.874 2.075 -0.384 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -7.803 2.856 0.089 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.296 3.922 -0.659 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.857 4.234 -1.893 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.916 3.474 -2.380 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.417 2.402 -1.635 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.506 -3.221 -3.940 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.011 -4.016 -4.203 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.418 -0.986 2.954 0.00 0.00 +0.180 C BRANCH 34 44 ATOM 35 N LIG 1 10.585 0.593 -0.402 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.193 -0.734 -0.287 0.00 0.00 +0.248 C ATOM 37 O LIG 1 10.837 -1.735 -0.535 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 8.805 -0.732 0.188 0.00 0.00 +0.042 A ATOM 39 C LIG 1 8.369 0.603 0.242 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.083 0.915 0.653 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.278 -0.155 1.027 0.00 0.00 -0.025 A ATOM 42 C LIG 1 4.865 -0.125 1.530 0.00 0.00 +0.143 C ATOM 43 N LIG 1 4.620 -1.513 1.920 0.00 0.00 -0.292 N ATOM 44 C LIG 1 3.486 -2.001 2.528 0.00 0.00 +0.230 C ATOM 45 O LIG 1 3.329 -3.207 2.739 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 5.668 -2.419 1.468 0.00 0.00 +0.143 C ATOM 47 C LIG 1 6.740 -1.491 0.985 0.00 0.00 -0.025 A ATOM 48 C LIG 1 8.016 -1.809 0.550 0.00 0.00 +0.019 A ATOM 49 C LIG 1 9.470 1.510 -0.203 0.00 0.00 +0.144 C BRANCH 35 56 ATOM 50 O LIG 1 15.209 0.620 -3.382 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 14.214 0.707 -2.668 0.00 0.00 +0.219 C ATOM 52 N LIG 1 12.953 0.711 -3.209 0.00 0.00 -0.255 N ATOM 53 H LIG 1 12.904 0.612 -4.215 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.751 0.868 -2.561 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.709 0.975 -3.204 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 11.825 1.029 -1.034 0.00 0.00 +0.163 C ATOM 57 C LIG 1 13.073 0.344 -0.473 0.00 0.00 +0.041 C ATOM 58 C LIG 1 14.309 0.890 -1.172 0.00 0.00 +0.098 C ENDBRANCH 35 56 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 7