REMARK Name = BDB013280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.410 2.820 1.056 0.00 0.00 +0.126 A ATOM 2 N LIG 1 1.359 4.170 1.075 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.267 4.767 0.546 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.808 4.077 0.022 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -0.761 2.690 0.075 0.00 0.00 +0.133 A ATOM 6 C LIG 1 0.365 2.043 0.574 0.00 0.00 +0.090 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.574 2.237 1.587 0.00 0.00 -0.299 N ATOM 8 H LIG 1 3.129 3.038 1.896 0.00 0.00 +0.154 HD BRANCH 7 13 ATOM 9 C LIG 1 5.306 -0.242 1.099 0.00 0.00 +0.134 A ATOM 10 C LIG 1 5.335 -0.375 -0.301 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.382 0.319 -1.066 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.441 1.155 -0.460 0.00 0.00 +0.024 A ATOM 13 C LIG 1 3.423 1.315 0.926 0.00 0.00 +0.036 A ATOM 14 C LIG 1 4.371 0.621 1.692 0.00 0.00 +0.069 A BRANCH 10 15 ATOM 15 C LIG 1 6.339 -1.180 -1.067 0.00 0.00 +0.248 C ATOM 16 N LIG 1 7.418 -1.679 -0.374 0.00 0.00 -0.309 N ATOM 17 H LIG 1 7.491 -1.466 0.617 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 6.214 -1.338 -2.277 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 8.537 -2.312 -1.041 0.00 0.00 +0.132 C BRANCH 19 20 ATOM 20 C LIG 1 9.412 -1.307 -1.796 0.00 0.00 +0.178 C BRANCH 20 21 ATOM 21 O LIG 1 10.642 -1.932 -2.173 0.00 0.00 -0.376 OA BRANCH 21 22 ATOM 22 C LIG 1 11.438 -1.063 -2.982 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 C LIG 1 12.769 -1.741 -3.301 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 O LIG 1 13.584 -0.997 -4.204 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 14.114 0.236 -3.712 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 15.062 0.090 -2.521 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 O LIG 1 16.166 -0.724 -2.879 0.00 0.00 -0.284 OA BRANCH 27 28 ATOM 28 P LIG 1 17.066 -1.274 -1.679 0.00 0.00 +0.472 P ATOM 29 O LIG 1 17.611 -0.271 -0.724 0.00 0.00 -0.228 OA BRANCH 28 30 ATOM 30 O LIG 1 16.179 -2.424 -1.016 0.00 0.00 -0.303 OA ATOM 31 H LIG 1 16.686 -2.917 -0.348 0.00 0.00 +0.222 HD ENDBRANCH 28 30 BRANCH 28 32 ATOM 32 O LIG 1 18.177 -2.130 -2.439 0.00 0.00 -0.303 OA ATOM 33 H LIG 1 18.791 -1.557 -2.929 0.00 0.00 +0.222 HD ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 15 BRANCH 9 35 ATOM 34 C LIG 1 5.738 -1.456 3.074 0.00 0.00 +0.277 C ATOM 35 O LIG 1 6.242 -0.905 1.857 0.00 0.00 -0.494 OA ENDBRANCH 9 35 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 5 36 ATOM 36 O LIG 1 -1.830 1.980 -0.415 0.00 0.00 -0.455 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.559 1.258 0.516 0.00 0.00 +0.136 A ATOM 38 C LIG 1 -2.960 -0.056 0.177 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -3.789 -0.778 1.074 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -4.145 -2.109 0.739 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -3.727 -2.702 -0.453 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -2.937 -1.984 -1.338 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.215 -0.140 2.267 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -3.764 1.141 2.604 0.00 0.00 +0.027 A ATOM 45 C LIG 1 -2.552 -0.679 -1.025 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -2.957 1.845 1.722 0.00 0.00 +0.049 A BRANCH 43 47 ATOM 47 N LIG 1 -5.131 -0.756 3.163 0.00 0.00 -0.269 N ATOM 48 H LIG 1 -4.946 -0.545 4.140 0.00 0.00 +0.156 HD ATOM 49 C LIG 1 -6.494 -0.552 3.018 0.00 0.00 +0.308 C ATOM 50 N LIG 1 -6.955 -0.539 1.732 0.00 0.00 -0.266 N ATOM 51 H LIG 1 -6.386 -1.012 1.040 0.00 0.00 +0.156 HD ATOM 52 O LIG 1 -7.168 -0.397 4.033 0.00 0.00 -0.252 OA BRANCH 50 53 ATOM 53 C LIG 1 -8.221 -0.146 1.255 0.00 0.00 +0.079 A ATOM 54 C LIG 1 -8.519 -0.447 -0.086 0.00 0.00 +0.163 A ATOM 55 C LIG 1 -9.753 -0.064 -0.622 0.00 0.00 +0.091 A ATOM 56 C LIG 1 -10.662 0.662 0.166 0.00 0.00 +0.032 A ATOM 57 C LIG 1 -10.382 0.995 1.502 0.00 0.00 -0.038 A ATOM 58 C LIG 1 -9.142 0.574 2.026 0.00 0.00 +0.031 A BRANCH 57 59 ATOM 59 C LIG 1 -11.354 1.806 2.379 0.00 0.00 -0.013 C ATOM 60 C LIG 1 -12.719 2.079 1.707 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -11.649 1.056 3.698 0.00 0.00 +0.015 C ATOM 62 C LIG 1 -10.717 3.174 2.700 0.00 0.00 +0.015 C ENDBRANCH 57 59 BRANCH 55 63 ATOM 63 N LIG 1 -10.190 -0.450 -1.930 0.00 0.00 -0.217 N ATOM 64 H LIG 1 -10.801 0.205 -2.416 0.00 0.00 +0.173 HD BRANCH 63 65 ATOM 65 S LIG 1 -10.676 -2.046 -2.188 0.00 0.00 +0.040 S ATOM 66 O LIG 1 -11.337 -2.038 -3.478 0.00 0.00 -0.155 OA ATOM 67 O LIG 1 -9.584 -2.953 -1.920 0.00 0.00 -0.155 OA ATOM 68 C LIG 1 -11.938 -2.297 -0.951 0.00 0.00 +0.218 C ENDBRANCH 63 65 ENDBRANCH 55 63 BRANCH 54 69 ATOM 69 O LIG 1 -7.556 -1.153 -0.771 0.00 0.00 -0.491 OA ATOM 70 C LIG 1 -7.154 -0.538 -1.992 0.00 0.00 +0.277 C ENDBRANCH 54 69 ENDBRANCH 50 53 ENDBRANCH 43 47 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 24