REMARK Name = BDB001603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.361 2.466 -1.201 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -2.356 1.041 -1.810 0.00 0.00 +0.163 C ATOM 3 C LIG 1 -1.098 0.226 -1.449 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.157 -0.820 -0.795 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 0.109 0.733 -1.881 0.00 0.00 -0.285 N ATOM 6 C LIG 1 0.325 1.722 -2.933 0.00 0.00 +0.077 C ATOM 7 C LIG 1 1.844 1.933 -2.906 0.00 0.00 +0.025 C ATOM 8 C LIG 1 2.373 0.558 -2.511 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -0.445 3.043 -2.814 0.00 0.00 +0.023 C ATOM 10 C LIG 1 1.351 0.079 -1.481 0.00 0.00 +0.162 C ATOM 11 C LIG 1 -1.070 3.282 -1.445 0.00 0.00 +0.009 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 -3.527 0.271 -1.391 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -3.448 -0.080 -0.438 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -4.272 -0.470 -2.283 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -4.178 -0.328 -3.501 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -5.289 -1.433 -1.613 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -6.359 -1.826 -2.563 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -6.560 -1.002 -3.134 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -6.023 -2.910 -3.471 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -4.618 -2.557 -0.798 0.00 0.00 +0.025 C ATOM 21 C LIG 1 -3.522 -3.354 -1.495 0.00 0.00 +0.006 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 2 12 BRANCH 10 22 ATOM 22 C LIG 1 1.758 0.480 -0.043 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.868 -0.198 0.419 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.180 -1.016 -0.083 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.175 1.341 0.615 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.331 -0.077 1.795 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.095 -1.427 2.470 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.985 -2.505 2.309 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.724 -3.738 2.910 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.565 -3.917 3.664 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.663 -2.865 3.814 0.00 0.00 +0.000 A ATOM 32 C LIG 1 1.923 -1.631 3.217 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.772 0.435 1.885 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.446 0.978 0.776 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.753 1.460 0.892 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.405 1.424 2.122 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.749 0.915 3.239 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.442 0.435 3.124 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 10 22 BRANCH 1 39 ATOM 39 C LIG 1 -2.757 2.533 0.294 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -1.972 1.644 1.145 0.00 0.00 -0.316 NA ATOM 41 H LIG 1 -0.961 1.774 1.000 0.00 0.00 +0.122 HD BRANCH 40 43 ATOM 42 C LIG 1 -1.435 0.890 3.402 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -2.288 1.827 2.559 0.00 0.00 +0.077 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11