REMARK Name = BDB060876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -2.595 0.701 0.00 0.00 +0.239 C ATOM 2 N LIG 1 0.955 -3.684 0.359 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.477 -3.357 0.252 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.029 -3.612 1.647 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.288 -4.882 2.039 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.063 -4.775 1.329 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.426 -1.725 1.502 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.792 -2.007 -0.434 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.940 -1.375 -0.022 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.400 -1.656 0.839 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.100 -1.563 -1.350 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.305 -0.053 -0.523 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 C LIG 1 -3.105 0.666 0.580 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -3.317 2.016 0.440 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -4.315 2.697 1.256 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.963 4.178 1.124 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.319 4.260 -0.258 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -2.539 2.957 -0.351 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -3.619 0.025 1.503 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -5.723 2.388 0.694 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -5.934 1.757 -0.343 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -6.768 2.886 1.422 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -7.699 2.616 1.128 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.653 3.162 2.390 0.00 0.00 +0.145 HD ENDBRANCH 15 20 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 -3.134 -0.152 -1.814 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C LIG 1 -4.435 -0.942 -1.653 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 C LIG 1 -5.374 -0.637 -2.790 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -5.396 -1.268 -3.837 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.170 0.432 -2.571 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -6.052 0.877 -1.693 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 31 ATOM 31 C LIG 1 3.118 -2.525 -0.076 0.00 0.00 +0.187 C BRANCH 31 33 ATOM 32 C LIG 1 3.953 -0.224 -0.484 0.00 0.00 +0.234 C ATOM 33 N LIG 1 3.777 -1.291 0.363 0.00 0.00 -0.300 N ATOM 34 H LIG 1 3.728 -1.122 1.362 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 3.861 -0.314 -1.707 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 4.202 1.115 0.233 0.00 0.00 +0.159 C BRANCH 36 39 ATOM 37 C LIG 1 6.093 4.017 -1.316 0.00 0.00 +0.109 C ATOM 38 C LIG 1 5.622 3.082 -0.233 0.00 0.00 +0.211 C ATOM 39 N LIG 1 4.839 2.050 -0.680 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.410 2.133 -1.599 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.942 3.230 0.942 0.00 0.00 -0.276 OA ENDBRANCH 36 39 BRANCH 36 42 ATOM 42 C LIG 1 2.900 1.686 0.833 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 1.636 1.592 -0.035 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 1.649 2.422 -1.294 0.00 0.00 +0.305 C ATOM 45 O LIG 1 2.593 2.989 -1.816 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 0.426 2.492 -1.860 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 0.597 2.956 -2.708 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 48 ATOM 48 C LIG 1 4.016 -3.755 0.137 0.00 0.00 +0.141 C ATOM 49 C LIG 1 5.271 -3.696 -0.732 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 4.407 -3.857 1.513 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 5.123 -4.513 1.571 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 31 48 ENDBRANCH 1 31 TORSDOF 18