REMARK Name = BDB044244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.760 1.031 -0.244 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.916 2.204 0.162 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.744 1.659 0.635 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.642 1.457 1.625 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.171 2.282 -1.038 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 6.072 1.841 0.909 0.00 0.00 +0.237 C ATOM 7 N LIG 1 5.210 2.914 0.827 0.00 0.00 -0.288 N ATOM 8 C LIG 1 3.821 2.787 1.264 0.00 0.00 +0.162 C ATOM 9 C LIG 1 3.392 4.222 1.580 0.00 0.00 +0.033 C ATOM 10 C LIG 1 4.246 5.054 0.628 0.00 0.00 +0.021 C ATOM 11 C LIG 1 5.570 4.306 0.616 0.00 0.00 +0.109 C ATOM 12 O LIG 1 5.674 0.727 1.261 0.00 0.00 -0.274 OA BRANCH 6 13 ATOM 13 C LIG 1 7.550 2.074 0.526 0.00 0.00 +0.163 C BRANCH 13 16 ATOM 14 C LIG 1 9.462 0.359 3.310 0.00 0.00 +0.109 C ATOM 15 C LIG 1 8.855 1.497 2.533 0.00 0.00 +0.211 C ATOM 16 N LIG 1 8.377 1.138 1.293 0.00 0.00 -0.304 N ATOM 17 H LIG 1 8.114 0.164 1.179 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 8.800 2.640 2.977 0.00 0.00 -0.276 OA ENDBRANCH 13 16 BRANCH 13 19 ATOM 19 C LIG 1 7.765 1.980 -0.993 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 7.963 0.598 -1.543 0.00 0.00 -0.019 A ATOM 21 C LIG 1 6.969 -0.295 -2.042 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.615 -1.461 -2.471 0.00 0.00 +0.056 A ATOM 23 C LIG 1 6.898 -2.541 -3.017 0.00 0.00 +0.027 A ATOM 24 C LIG 1 5.511 -2.430 -3.135 0.00 0.00 +0.002 A ATOM 25 C LIG 1 4.854 -1.279 -2.723 0.00 0.00 +0.001 A ATOM 26 N LIG 1 8.977 -1.290 -2.252 0.00 0.00 -0.289 N ATOM 27 C LIG 1 10.024 -2.181 -2.530 0.00 0.00 +0.348 C ATOM 28 O LIG 1 9.808 -3.278 -3.030 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 5.568 -0.209 -2.177 0.00 0.00 +0.010 A ATOM 30 C LIG 1 9.175 -0.044 -1.693 0.00 0.00 +0.098 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.558 0.883 0.541 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -1.626 0.461 -0.205 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -1.564 0.401 -1.219 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -0.648 1.131 1.744 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.945 0.177 0.360 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 C LIG 1 -3.739 -0.580 -0.721 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.840 -1.269 -0.275 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -5.200 -1.094 0.659 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -3.385 -0.577 -1.901 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.794 -1.892 -1.191 0.00 0.00 +0.087 C BRANCH 40 41 ATOM 41 C LIG 1 -7.152 -1.153 -1.029 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 N LIG 1 -7.634 -1.245 0.360 0.00 0.00 -0.304 NA ATOM 43 H LIG 1 -7.995 -2.182 0.516 0.00 0.00 +0.123 HD BRANCH 42 44 ATOM 44 C LIG 1 -8.676 -0.242 0.687 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 C LIG 1 -7.975 1.128 0.873 0.00 0.00 +0.228 C ATOM 46 O LIG 1 -7.155 1.373 1.756 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 -8.310 2.093 -0.040 0.00 0.00 -0.328 N ATOM 48 H LIG 1 -7.783 2.958 0.005 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -8.757 1.871 -0.921 0.00 0.00 +0.145 HD ENDBRANCH 44 45 BRANCH 44 50 ATOM 50 C LIG 1 -9.429 -0.615 1.998 0.00 0.00 +0.009 C ATOM 51 C LIG 1 -10.484 0.444 2.351 0.00 0.00 +0.009 C ATOM 52 C LIG 1 -10.132 -1.978 1.906 0.00 0.00 +0.009 C ENDBRANCH 44 50 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 53 ATOM 53 C LIG 1 -5.933 -3.405 -0.917 0.00 0.00 +0.026 C BRANCH 53 54 ATOM 54 C LIG 1 -4.763 -4.316 -1.356 0.00 0.00 -0.015 C ATOM 55 C LIG 1 -4.448 -4.194 -2.847 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -3.497 -4.134 -0.522 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 40 53 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 -3.691 1.428 0.857 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C LIG 1 -3.735 2.554 -0.124 0.00 0.00 +0.038 A ATOM 59 N LIG 1 -3.167 3.778 0.130 0.00 0.00 -0.348 N ATOM 60 H LIG 1 -2.668 4.043 0.969 0.00 0.00 +0.166 HD ATOM 61 C LIG 1 -3.383 4.568 -0.962 0.00 0.00 +0.196 A ATOM 62 N LIG 1 -4.057 3.934 -1.892 0.00 0.00 -0.244 NA ATOM 63 C LIG 1 -4.283 2.681 -1.383 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 64 ATOM 64 C LIG 1 1.234 -0.311 -0.836 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 1.537 -1.381 0.189 0.00 0.00 -0.045 A ATOM 66 C LIG 1 0.548 -2.288 0.596 0.00 0.00 +0.004 A ATOM 67 C LIG 1 0.825 -3.252 1.567 0.00 0.00 +0.000 A ATOM 68 C LIG 1 2.095 -3.325 2.138 0.00 0.00 +0.000 A ATOM 69 C LIG 1 3.087 -2.437 1.734 0.00 0.00 +0.000 A ATOM 70 C LIG 1 2.811 -1.470 0.764 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 1 64 TORSDOF 21