REMARK Name = BDB001582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.561 -0.089 -2.427 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -2.213 0.743 -1.297 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -1.448 2.050 -0.960 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.737 2.692 -2.146 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.551 1.980 -2.587 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.817 2.734 -2.159 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.898 1.659 -2.233 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.178 0.412 -1.717 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.779 0.630 -2.076 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.098 -0.427 -2.115 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.256 -1.589 -1.892 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -3.413 -1.403 -3.450 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -2.265 -1.345 -2.689 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -1.746 -2.199 -2.497 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.965 -0.402 -3.895 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.938 -2.844 -3.647 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.330 -3.398 -2.333 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -5.125 -2.861 -1.982 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -3.577 -3.240 -1.664 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -5.585 -4.288 -4.954 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.115 -2.877 -4.630 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.365 0.271 -0.191 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.601 -0.225 0.169 0.00 0.00 -0.303 N ATOM 24 H LIG 1 4.322 -0.308 -0.533 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.514 0.608 0.629 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.047 -0.211 1.554 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.837 -1.472 1.918 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.626 -1.506 3.084 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.328 -2.658 3.448 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.237 -3.806 2.667 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.433 -3.808 1.530 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.732 -2.655 1.165 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.800 1.103 1.767 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.109 1.292 1.291 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.761 2.514 1.467 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.108 3.567 2.103 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.803 3.403 2.562 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.151 2.181 2.391 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.426 -0.093 -0.012 0.00 0.00 +0.087 C BRANCH 39 40 ATOM 40 N LIG 1 -3.177 0.664 0.993 0.00 0.00 -0.312 NA ATOM 41 H LIG 1 -4.099 0.906 0.632 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.336 -0.104 2.226 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -4.142 0.671 3.241 0.00 0.00 -0.034 A ATOM 44 C LIG 1 -3.589 1.795 3.872 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -4.327 2.518 4.810 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.628 2.128 5.122 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.192 1.018 4.496 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.454 0.293 3.558 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12