REMARK Name = BDB043849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.248 -1.986 -0.600 0.00 0.00 +0.170 C ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 3.743 1.798 1.579 0.00 0.00 +0.141 C ATOM 3 C LIG 1 3.052 2.641 0.482 0.00 0.00 +0.231 C ATOM 4 O LIG 1 2.849 3.846 0.650 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 2.693 2.104 -0.716 0.00 0.00 -0.302 N ATOM 6 H LIG 1 2.161 2.772 -1.268 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 2.590 0.704 -1.127 0.00 0.00 +0.164 C ATOM 8 C LIG 1 1.142 0.239 -0.866 0.00 0.00 +0.243 C ATOM 9 O LIG 1 0.174 0.777 -1.407 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 1.000 -0.854 -0.019 0.00 0.00 -0.229 N ATOM 11 C LIG 1 0.900 -0.682 1.366 0.00 0.00 +0.223 C ATOM 12 O LIG 1 0.274 -1.450 2.099 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 1.525 0.557 1.985 0.00 0.00 +0.098 C ATOM 14 C LIG 1 3.049 0.484 1.968 0.00 0.00 +0.037 C BRANCH 2 15 ATOM 15 N LIG 1 5.145 1.508 1.203 0.00 0.00 -0.305 NA ATOM 16 H LIG 1 5.183 1.175 0.241 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 6.000 2.696 1.322 0.00 0.00 +0.084 C BRANCH 17 18 ATOM 18 C LIG 1 7.462 2.374 0.936 0.00 0.00 -0.001 C ATOM 19 C LIG 1 8.069 1.324 1.874 0.00 0.00 +0.009 C BRANCH 18 21 ATOM 20 C LIG 1 9.705 3.512 0.420 0.00 0.00 +0.004 C ATOM 21 C LIG 1 8.284 3.680 0.938 0.00 0.00 +0.001 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 22 ATOM 22 C LIG 1 2.907 0.594 -2.631 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 3.030 -0.833 -3.106 0.00 0.00 -0.045 A ATOM 24 C LIG 1 4.148 -1.605 -2.761 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.245 -2.933 -3.179 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.228 -3.499 -3.945 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.118 -2.737 -4.303 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.020 -1.408 -3.889 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 7 22 ENDBRANCH 1 10 BRANCH 1 29 ATOM 29 C LIG 1 -1.261 -2.050 -0.245 0.00 0.00 +0.235 C ATOM 30 N LIG 1 -1.894 -0.831 -0.147 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.422 0.022 -0.456 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -1.887 -3.107 -0.180 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.314 -0.718 0.188 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 -3.757 0.712 -0.182 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -5.115 0.885 -0.328 0.00 0.00 -0.314 N ATOM 36 H LIG 1 -5.736 0.108 -0.133 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -2.949 1.630 -0.326 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.705 2.171 -0.637 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 -5.762 2.401 -2.147 0.00 0.00 +0.022 C BRANCH 39 40 ATOM 40 C LIG 1 -6.378 3.743 -2.584 0.00 0.00 -0.016 C ATOM 41 C LIG 1 -5.548 4.940 -2.119 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -7.831 3.891 -2.132 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -3.559 -0.994 1.682 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 -4.989 -1.319 2.005 0.00 0.00 -0.020 A ATOM 45 C LIG 1 -5.964 -0.452 2.595 0.00 0.00 +0.003 A ATOM 46 C LIG 1 -7.157 -1.168 2.689 0.00 0.00 +0.047 A ATOM 47 C LIG 1 -8.335 -0.614 3.205 0.00 0.00 +0.026 A ATOM 48 C LIG 1 -8.292 0.715 3.636 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -7.116 1.456 3.558 0.00 0.00 +0.001 A ATOM 50 N LIG 1 -6.911 -2.432 2.207 0.00 0.00 -0.360 N ATOM 51 H LIG 1 -7.594 -3.176 2.171 0.00 0.00 +0.165 HD ATOM 52 C LIG 1 -5.947 0.886 3.043 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -5.614 -2.531 1.783 0.00 0.00 +0.087 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 54 ATOM 54 C LIG 1 0.980 -3.344 -0.525 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 1.134 -3.977 0.856 0.00 0.00 +0.004 C BRANCH 55 56 ATOM 56 C LIG 1 1.848 -5.337 0.861 0.00 0.00 +0.015 C BRANCH 56 57 ATOM 57 C LIG 1 1.144 -6.452 0.086 0.00 0.00 +0.077 C BRANCH 57 58 ATOM 58 N LIG 1 1.465 -6.416 -1.338 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 2.461 -6.586 -1.466 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 0.981 -7.183 -1.806 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 20