REMARK Name = BDB045412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.421 -0.240 -0.848 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.100 -0.684 -2.131 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.902 -0.058 -2.877 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.606 1.032 -2.348 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -1.280 1.469 -1.055 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.275 0.841 -0.311 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.722 1.726 -3.117 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -3.970 0.827 -3.280 0.00 0.00 +0.140 C ATOM 9 C LIG 1 -5.019 1.539 -4.158 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -4.497 1.988 -5.453 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 -4.192 1.179 -5.994 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -3.369 2.900 -5.264 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -2.236 2.237 -4.485 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 -4.565 0.602 -1.994 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.517 -0.763 -1.594 0.00 0.00 +0.195 C BRANCH 15 16 ATOM 16 C LIG 1 -4.952 -0.845 -0.157 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.317 -0.868 0.172 0.00 0.00 +0.034 A ATOM 18 C LIG 1 -6.760 -0.929 1.487 0.00 0.00 +0.071 A ATOM 19 C LIG 1 -5.794 -0.957 2.515 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.245 -1.018 3.840 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -7.608 -1.049 4.105 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -8.477 -1.019 3.031 0.00 0.00 +0.111 A ATOM 23 C LIG 1 -4.425 -0.921 2.202 0.00 0.00 +0.010 A ATOM 24 N LIG 1 -8.081 -0.961 1.741 0.00 0.00 -0.255 NA ATOM 25 C LIG 1 -4.008 -0.862 0.873 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 1.415 -0.946 -0.230 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 1.817 -0.505 1.068 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 2.951 -1.405 1.558 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 4.232 -1.216 0.747 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 4.749 0.107 0.904 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 5.640 0.244 2.019 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 7.883 -0.768 2.667 0.00 0.00 +0.125 A ATOM 33 C LIG 1 7.049 -0.199 1.685 0.00 0.00 +0.020 A ATOM 34 C LIG 1 7.561 0.017 0.393 0.00 0.00 +0.009 A ATOM 35 C LIG 1 8.864 -0.355 0.069 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.676 -0.936 1.036 0.00 0.00 +0.004 A ATOM 37 C LIG 1 9.190 -1.139 2.330 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 8.154 -1.460 4.935 0.00 0.00 +0.277 C ATOM 39 O LIG 1 7.329 -0.915 3.913 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12