REMARK Name = BDB063617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.439 -1.350 0.470 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.547 -2.344 0.058 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.720 -2.512 0.522 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.131 -1.634 1.478 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.338 -0.613 1.973 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.953 -0.477 1.460 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.803 -0.703 -1.356 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.460 -0.859 -0.918 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.552 -1.574 -1.724 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -3.224 -1.739 -1.292 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.810 -1.213 -0.068 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.670 -0.522 0.717 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.990 -2.109 -2.948 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.309 -1.948 -3.373 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.943 -0.355 0.283 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -7.214 -1.249 -2.580 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -11.126 -4.172 0.177 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -11.385 -3.096 1.200 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.570 -1.970 1.159 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -9.322 -1.930 0.367 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.861 -0.526 0.196 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.783 0.013 -0.549 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.722 1.346 -0.412 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.735 1.659 0.423 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.430 0.560 0.826 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.589 0.480 1.748 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.721 -0.976 2.243 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -12.298 -3.230 2.015 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -8.963 3.056 0.786 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.779 3.624 1.583 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.786 5.141 1.512 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -7.700 5.649 0.180 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -8.104 4.748 -0.854 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.306 3.916 -0.439 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.521 -1.825 2.006 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.243 -2.814 1.365 0.00 0.00 -0.310 N ATOM 37 H LIG 1 2.689 -3.397 0.743 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 2.954 -1.148 2.930 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.482 -3.328 1.907 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 5.386 -3.914 0.826 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 6.274 -2.895 0.098 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 5.522 -1.839 -0.723 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 5.396 -0.481 -0.024 0.00 0.00 +0.101 C BRANCH 43 44 ATOM 44 N LIG 1 6.681 0.200 0.082 0.00 0.00 -0.343 N ATOM 45 H LIG 1 7.295 -0.169 0.816 0.00 0.00 +0.146 HD BRANCH 44 46 ATOM 46 C LIG 1 7.349 0.779 -0.983 0.00 0.00 +0.040 A ATOM 47 C LIG 1 8.706 1.070 -0.909 0.00 0.00 +0.070 A ATOM 48 C LIG 1 9.686 0.773 0.141 0.00 0.00 +0.256 C ATOM 49 N LIG 1 10.886 1.292 -0.271 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.783 1.855 -1.510 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.644 2.394 -2.177 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 9.447 0.133 1.149 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.391 1.717 -1.925 0.00 0.00 +0.051 A ATOM 54 C LIG 1 8.774 2.129 -3.086 0.00 0.00 +0.014 A ATOM 55 C LIG 1 7.410 1.866 -3.198 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.712 1.208 -2.160 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 12.106 1.207 0.519 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.644 2.613 0.773 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.986 3.483 1.342 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.894 2.900 0.280 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.207 3.850 0.428 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.594 2.207 -0.676 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.577 2.703 -1.220 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.067 0.847 -1.068 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.164 0.241 -0.008 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 12