REMARK Name = BDB054264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.675 1.629 0.994 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.491 1.030 2.060 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.577 2.015 2.255 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.577 0.587 1.314 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.695 -0.590 0.966 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.639 0.176 2.377 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.696 0.122 1.235 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.931 1.442 0.714 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.889 1.605 0.801 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.286 -0.793 0.066 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -3.375 -0.914 -1.019 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -5.758 -0.723 -0.556 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -5.744 0.028 -1.241 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.642 -1.513 -0.412 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -4.656 -2.587 0.180 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.092 -1.177 -0.167 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -8.078 -0.562 -1.183 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.299 -1.188 -1.265 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -9.357 -2.164 -0.992 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.791 0.441 -1.839 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -10.242 -0.776 -2.285 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -11.449 -1.682 -2.314 0.00 0.00 +0.058 A ATOM 23 N LIG 1 -11.234 -2.973 -2.691 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 -12.309 -3.792 -2.753 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -13.598 -3.390 -2.439 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -13.796 -2.075 -2.033 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -12.709 -1.206 -1.967 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 -7.488 -0.789 1.284 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -6.778 -1.684 2.305 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C LIG 1 -7.770 1.156 2.936 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -7.243 0.708 1.579 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 32 ATOM 32 C LIG 1 -2.960 -1.735 -2.269 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -2.054 -0.913 -3.192 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -2.276 -3.069 -1.951 0.00 0.00 +0.008 C ENDBRANCH 11 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C LIG 1 -2.247 0.561 3.750 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.198 1.776 3.841 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -3.818 1.823 5.244 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.523 3.115 3.550 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 N LIG 1 2.637 0.953 0.115 0.00 0.00 -0.302 N ATOM 40 H LIG 1 2.442 -0.037 -0.027 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.935 1.392 0.003 0.00 0.00 +0.233 C ATOM 42 O LIG 1 4.295 2.513 0.356 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 4.915 0.362 -0.577 0.00 0.00 +0.166 C BRANCH 43 44 ATOM 44 N LIG 1 6.277 0.594 0.004 0.00 0.00 -0.178 NA ATOM 45 H LIG 1 6.414 1.616 0.049 0.00 0.00 +0.149 HD BRANCH 44 46 ATOM 46 S LIG 1 6.486 -0.019 1.571 0.00 0.00 +0.060 S ATOM 47 O LIG 1 5.914 -1.346 1.637 0.00 0.00 -0.153 OA ATOM 48 O LIG 1 6.053 1.025 2.474 0.00 0.00 -0.153 OA BRANCH 46 49 ATOM 49 C LIG 1 8.260 -0.168 1.667 0.00 0.00 +0.113 A ATOM 50 C LIG 1 8.990 -1.033 0.798 0.00 0.00 +0.010 A ATOM 51 C LIG 1 10.405 -1.092 0.950 0.00 0.00 +0.005 A ATOM 52 C LIG 1 11.190 -1.948 0.113 0.00 0.00 +0.037 A ATOM 53 C LIG 1 10.552 -2.715 -0.875 0.00 0.00 +0.024 A ATOM 54 C LIG 1 9.176 -2.659 -1.039 0.00 0.00 +0.002 A ATOM 55 C LIG 1 11.011 -0.276 1.933 0.00 0.00 +0.010 A ATOM 56 C LIG 1 10.276 0.556 2.775 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.411 -1.839 -0.213 0.00 0.00 +0.010 A ATOM 58 C LIG 1 8.898 0.610 2.644 0.00 0.00 +0.029 A BRANCH 52 59 ATOM 59 N LIG 1 12.594 -2.051 0.323 0.00 0.00 -0.336 N ATOM 60 C LIG 1 12.892 -3.073 1.334 0.00 0.00 +0.129 C ATOM 61 C LIG 1 13.411 -2.152 -0.886 0.00 0.00 +0.129 C ENDBRANCH 52 59 ENDBRANCH 46 49 ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 62 ATOM 62 C LIG 1 4.954 0.377 -2.112 0.00 0.00 +0.065 C BRANCH 62 63 ATOM 63 C LIG 1 5.548 1.609 -2.756 0.00 0.00 -0.045 A ATOM 64 C LIG 1 6.938 1.771 -2.841 0.00 0.00 +0.004 A ATOM 65 C LIG 1 7.484 2.907 -3.437 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.647 3.893 -3.956 0.00 0.00 +0.000 A ATOM 67 C LIG 1 5.264 3.741 -3.883 0.00 0.00 +0.000 A ATOM 68 C LIG 1 4.717 2.603 -3.289 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 43 62 ENDBRANCH 41 43 ENDBRANCH 1 39 BRANCH 1 69 ATOM 69 C LIG 1 1.154 2.969 0.450 0.00 0.00 +0.086 C BRANCH 69 70 ATOM 70 C LIG 1 0.414 2.891 -0.842 0.00 0.00 +0.038 A ATOM 71 N LIG 1 -0.898 2.502 -0.961 0.00 0.00 -0.348 N ATOM 72 H LIG 1 -1.522 2.189 -0.222 0.00 0.00 +0.166 HD ATOM 73 C LIG 1 -1.240 2.616 -2.280 0.00 0.00 +0.196 A ATOM 74 N LIG 1 -0.235 3.043 -3.008 0.00 0.00 -0.244 NA ATOM 75 C LIG 1 0.792 3.232 -2.123 0.00 0.00 +0.133 A ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 26