REMARK Name = BDB047983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.305 0.058 1.058 0.00 0.00 +0.222 A ATOM 2 N LIG 1 1.807 1.040 0.308 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 0.458 1.131 0.231 0.00 0.00 +0.139 A ATOM 4 C LIG 1 -0.425 0.292 0.882 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.216 -0.708 1.593 0.00 0.00 +0.139 A ATOM 6 N LIG 1 1.557 -0.845 1.710 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.660 0.643 0.671 0.00 0.00 +0.253 C ATOM 8 N LIG 1 3.670 -0.146 1.199 0.00 0.00 -0.250 N ATOM 9 H LIG 1 3.864 -0.928 1.803 0.00 0.00 +0.158 HD ATOM 10 O LIG 1 4.525 1.694 0.058 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 8.590 -0.605 1.265 0.00 0.00 +0.288 A ATOM 12 N LIG 1 8.382 0.722 1.107 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 7.090 1.075 0.923 0.00 0.00 +0.129 A ATOM 14 C LIG 1 6.041 0.171 0.895 0.00 0.00 +0.073 A ATOM 15 C LIG 1 6.393 -1.159 1.033 0.00 0.00 +0.129 A ATOM 16 N LIG 1 7.659 -1.585 1.226 0.00 0.00 -0.218 NA BRANCH 11 17 ATOM 17 S LIG 1 10.304 -1.137 1.482 0.00 0.00 +0.096 S ATOM 18 O LIG 1 10.686 -0.832 2.849 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 10.450 -2.491 0.978 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 N LIG 1 11.244 -0.129 0.451 0.00 0.00 -0.174 NA BRANCH 20 21 ATOM 21 C LIG 1 12.711 -0.225 0.672 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 13.308 1.167 0.877 0.00 0.00 +0.014 C ATOM 23 C LIG 1 12.818 1.838 2.152 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 10.856 0.010 -0.978 0.00 0.00 +0.109 C BRANCH 24 26 ATOM 25 C LIG 1 10.674 -1.058 -3.246 0.00 0.00 +0.005 C ATOM 26 C LIG 1 10.809 -1.305 -1.751 0.00 0.00 +0.014 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 -1.822 0.309 0.739 0.00 0.00 -0.297 N ATOM 28 H LIG 1 -2.290 -0.219 1.471 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -2.648 1.405 0.371 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -3.986 1.161 0.001 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -4.748 2.298 -0.302 0.00 0.00 +0.080 A ATOM 32 C LIG 1 -6.084 2.144 -0.656 0.00 0.00 +0.078 A ATOM 33 C LIG 1 -6.689 0.887 -0.732 0.00 0.00 +0.164 A ATOM 34 C LIG 1 -5.920 -0.251 -0.474 0.00 0.00 +0.162 A ATOM 35 N LIG 1 -4.241 3.533 -0.263 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 -2.953 3.648 0.074 0.00 0.00 +0.223 A ATOM 37 C LIG 1 -4.585 -0.119 -0.091 0.00 0.00 +0.062 A ATOM 38 N LIG 1 -2.130 2.644 0.393 0.00 0.00 -0.220 NA BRANCH 34 39 ATOM 39 O LIG 1 -6.527 -1.479 -0.529 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 -5.863 -2.381 -1.412 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 -7.992 0.669 -1.090 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -8.890 1.774 -1.002 0.00 0.00 +0.230 C BRANCH 42 43 ATOM 43 C LIG 1 -10.316 1.260 -1.197 0.00 0.00 +0.056 C BRANCH 43 44 ATOM 44 C LIG 1 -10.703 0.244 -0.114 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 N LIG 1 -12.127 -0.130 -0.176 0.00 0.00 -0.298 NA ATOM 46 C LIG 1 -12.467 -0.957 -1.357 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -11.952 -2.405 -1.284 0.00 0.00 +0.175 C ATOM 48 O LIG 1 -12.414 -3.063 -0.097 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -12.016 -2.335 1.071 0.00 0.00 +0.175 C ATOM 50 C LIG 1 -12.534 -0.886 1.033 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 16