REMARK Name = BDB043898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.293 -2.661 -0.415 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.599 -3.522 0.020 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.178 -1.610 -0.530 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -0.807 -0.477 -0.838 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.656 -1.954 -0.219 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 N LIG 1 -3.500 -0.760 -0.483 0.00 0.00 -0.304 NA ATOM 7 H LIG 1 -2.870 0.016 -0.708 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 -4.345 -0.419 0.668 0.00 0.00 +0.104 C BRANCH 8 9 ATOM 9 C LIG 1 -5.294 0.778 0.386 0.00 0.00 +0.090 C BRANCH 9 10 ATOM 10 N LIG 1 -6.626 0.535 0.953 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -7.443 0.733 0.394 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -6.868 0.269 2.265 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -6.010 0.085 3.113 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -8.205 0.243 2.460 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -8.757 -0.013 3.777 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -8.339 1.071 4.777 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -8.392 -1.417 4.270 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.279 0.059 3.583 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -4.793 2.161 0.862 0.00 0.00 +0.027 C BRANCH 19 20 ATOM 20 C LIG 1 -3.516 2.793 0.271 0.00 0.00 -0.009 C ATOM 21 C LIG 1 -2.223 2.318 0.944 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.001 3.127 0.494 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.159 3.786 -0.876 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -2.019 2.947 -1.808 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.436 2.746 -1.264 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -3.154 -3.170 -1.029 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 -3.022 -3.030 -2.511 0.00 0.00 +0.037 A ATOM 28 N LIG 1 -1.966 -3.526 -3.236 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -1.146 -3.999 -2.876 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -2.187 -3.221 -4.550 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -3.314 -2.568 -4.712 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -3.835 -2.432 -3.450 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.135 -2.507 -0.732 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.304 -2.228 -2.263 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.589 -3.424 -2.997 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.087 -3.178 -3.798 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.236 -1.052 -2.590 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.236 0.129 -1.956 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.706 0.972 -2.166 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.620 -1.099 -1.979 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.170 -2.122 -1.594 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.547 0.341 -1.355 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 5.678 1.835 -0.995 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.786 2.150 -0.241 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.298 1.400 0.203 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.849 2.665 -1.366 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.979 3.478 0.297 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 6.500 3.545 1.723 0.00 0.00 -0.030 A ATOM 49 C LIG 1 5.150 3.805 2.003 0.00 0.00 +0.005 A ATOM 50 C LIG 1 4.694 3.840 3.321 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.579 3.608 4.372 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.921 3.339 4.106 0.00 0.00 +0.000 A ATOM 53 C LIG 1 7.380 3.304 2.788 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.707 -0.164 -2.231 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 5.893 0.692 -4.512 0.00 0.00 +0.007 C ATOM 56 C LIG 1 7.036 0.657 -3.498 0.00 0.00 -0.015 C ATOM 57 C LIG 1 8.288 0.076 -4.164 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 58 ATOM 58 C LIG 1 1.893 -3.763 -0.241 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 2.342 -3.697 1.236 0.00 0.00 -0.015 C ATOM 60 C LIG 1 3.167 -4.941 1.578 0.00 0.00 +0.007 C ATOM 61 C LIG 1 1.184 -3.563 2.223 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 24