REMARK Name = BDB022860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.942 -0.732 -0.749 0.00 0.00 +0.216 A ATOM 2 N LIG 1 1.879 -1.321 -0.186 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.917 -0.526 0.334 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.277 -1.211 0.979 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.425 -0.294 1.119 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.022 0.957 1.806 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.044 1.748 0.914 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -2.080 1.861 2.422 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.542 -0.611 0.352 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.584 -1.674 -0.280 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.020 0.857 0.340 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.152 1.360 -0.259 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.117 0.593 -0.795 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.716 0.358 0.221 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -5.043 -0.402 -0.071 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.027 0.513 -0.830 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.516 1.006 -2.121 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.101 0.278 -3.246 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.051 0.998 -2.212 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.401 1.382 -0.884 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.632 -0.971 1.217 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.317 -0.173 2.147 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.824 -0.727 3.325 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.647 -2.082 3.593 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.959 -2.885 2.687 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.453 -2.333 1.509 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 3.869 -1.599 -1.284 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.641 -2.518 -0.920 0.00 0.00 +0.149 HD BRANCH 27 32 ATOM 29 C LIG 1 7.702 0.416 -1.129 0.00 0.00 +0.118 C ATOM 30 C LIG 1 7.367 -0.624 -0.053 0.00 0.00 +0.033 C ATOM 31 C LIG 1 5.866 -0.894 0.034 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.290 -1.283 -1.332 0.00 0.00 +0.073 C ATOM 33 C LIG 1 5.628 -0.259 -2.422 0.00 0.00 +0.025 C ATOM 34 C LIG 1 7.132 -0.009 -2.487 0.00 0.00 +0.033 C BRANCH 29 36 ATOM 35 C LIG 1 9.737 1.331 -0.286 0.00 0.00 +0.194 C ATOM 36 O LIG 1 9.118 0.539 -1.291 0.00 0.00 -0.380 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5