REMARK Name = BDB043905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.633 -0.671 -0.790 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.772 -1.633 -0.507 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.685 0.201 -0.611 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.531 1.420 -0.549 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.061 -0.432 -0.419 0.00 0.00 +0.083 C BRANCH 5 6 ATOM 6 C LIG 1 3.472 -1.302 -1.615 0.00 0.00 +0.067 C BRANCH 6 7 ATOM 7 C LIG 1 3.982 -0.520 -2.784 0.00 0.00 +0.036 A ATOM 8 N LIG 1 4.868 0.532 -2.694 0.00 0.00 -0.348 N ATOM 9 H LIG 1 5.255 0.949 -1.850 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 5.133 0.955 -3.968 0.00 0.00 +0.196 A ATOM 11 N LIG 1 4.494 0.236 -4.862 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 3.772 -0.677 -4.140 0.00 0.00 +0.133 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.112 -1.158 0.938 0.00 0.00 +0.046 C BRANCH 13 14 ATOM 14 C LIG 1 4.452 -1.813 1.335 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 4.383 -2.163 2.725 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 4.049 -1.390 3.212 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.735 -0.981 1.061 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 N LIG 1 5.665 0.325 1.713 0.00 0.00 -0.275 N ATOM 19 H LIG 1 5.657 0.390 2.721 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 5.844 1.498 1.043 0.00 0.00 +0.401 C ATOM 21 O LIG 1 5.984 1.591 -0.167 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 5.811 2.512 1.932 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 5.885 3.890 1.486 0.00 0.00 +0.107 C ATOM 24 C LIG 1 5.769 4.721 2.772 0.00 0.00 +0.055 C ATOM 25 C LIG 1 7.236 4.190 0.828 0.00 0.00 +0.055 C ATOM 26 C LIG 1 4.710 4.244 0.566 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 7.030 -1.702 1.498 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 7.320 -2.951 0.701 0.00 0.00 -0.046 A ATOM 29 C LIG 1 7.112 -4.217 1.264 0.00 0.00 +0.004 A ATOM 30 C LIG 1 7.362 -5.372 0.521 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.818 -5.271 -0.792 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.028 -4.017 -1.363 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.780 -2.861 -0.621 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.752 -0.199 -0.685 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -1.695 -1.131 -1.470 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.523 -1.197 -3.005 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -1.620 0.177 -3.668 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.255 -1.919 -3.455 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 -1.095 -0.079 0.835 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -0.983 -1.355 1.484 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -1.826 -1.834 1.324 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -2.408 0.639 1.167 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 -4.817 0.487 1.205 0.00 0.00 -0.304 N ATOM 44 H LIG 1 -4.802 1.502 1.278 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -3.650 -0.222 1.092 0.00 0.00 +0.216 C ATOM 46 O LIG 1 -3.610 -1.444 0.990 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -6.133 -0.134 1.156 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 -7.183 0.967 0.887 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -8.446 0.501 0.587 0.00 0.00 -0.310 N ATOM 50 H LIG 1 -8.542 -0.472 0.325 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -6.896 2.165 0.939 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -9.483 1.397 0.121 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 C LIG 1 -9.449 1.504 -1.383 0.00 0.00 -0.030 A ATOM 54 C LIG 1 -8.628 2.457 -2.002 0.00 0.00 +0.005 A ATOM 55 C LIG 1 -8.549 2.528 -3.393 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -9.286 1.643 -4.181 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -10.102 0.688 -3.577 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.181 0.615 -2.184 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 C LIG 1 -6.455 -0.988 2.395 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -6.408 -1.416 4.871 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -6.109 -0.385 3.776 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -6.860 0.910 4.082 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 47 59 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 25