REMARK Name = BDB059045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.309 0.383 0.691 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.817 1.097 1.196 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.358 -0.314 0.402 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -3.880 0.739 1.190 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -2.996 1.646 1.790 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.615 1.512 1.615 0.00 0.00 +0.143 A ATOM 7 C LIG 1 -1.088 0.457 0.830 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -1.977 -0.448 0.233 0.00 0.00 +0.052 A BRANCH 3 10 ATOM 9 C LIG 1 -4.123 -2.295 -0.939 0.00 0.00 +0.241 C ATOM 10 N LIG 1 -4.318 -1.172 -0.177 0.00 0.00 -0.280 N ATOM 11 H LIG 1 -5.270 -0.845 -0.005 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 -3.058 -2.798 -1.271 0.00 0.00 -0.271 OA BRANCH 9 14 ATOM 13 C LIG 1 -5.448 -4.007 -2.120 0.00 0.00 +0.013 C ATOM 14 C LIG 1 -5.419 -2.909 -1.353 0.00 0.00 +0.060 C ENDBRANCH 9 14 ENDBRANCH 3 10 BRANCH 4 15 ATOM 15 N LIG 1 -5.293 0.825 1.363 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -5.679 0.720 2.772 0.00 0.00 +0.129 C BRANCH 15 17 ATOM 17 C LIG 1 -5.891 1.974 0.645 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 -6.070 1.698 -0.870 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 N LIG 1 -6.833 0.472 -1.219 0.00 0.00 -0.307 NA ATOM 20 C LIG 1 -6.793 0.270 -2.671 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -8.221 0.546 -0.763 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 4 15 BRANCH 6 22 ATOM 22 O LIG 1 -0.671 2.353 2.165 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -1.143 3.441 2.948 0.00 0.00 +0.277 C ENDBRANCH 6 22 ENDBRANCH 1 7 BRANCH 1 24 ATOM 24 C LIG 1 1.184 -0.422 -0.026 0.00 0.00 +0.221 A ATOM 25 N LIG 1 2.487 -0.141 0.142 0.00 0.00 -0.199 NA ATOM 26 C LIG 1 3.395 -0.869 -0.528 0.00 0.00 +0.128 A ATOM 27 C LIG 1 3.012 -1.897 -1.368 0.00 0.00 +0.063 A ATOM 28 C LIG 1 1.665 -2.119 -1.482 0.00 0.00 +0.118 A ATOM 29 N LIG 1 0.746 -1.397 -0.828 0.00 0.00 -0.223 NA BRANCH 26 30 ATOM 30 N LIG 1 4.789 -0.634 -0.385 0.00 0.00 -0.298 N ATOM 31 H LIG 1 5.199 -0.605 -1.327 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 5.468 0.237 0.500 0.00 0.00 +0.058 A ATOM 33 C LIG 1 6.786 0.677 0.253 0.00 0.00 +0.110 A ATOM 34 C LIG 1 7.468 1.511 1.158 0.00 0.00 +0.029 A ATOM 35 C LIG 1 6.867 1.876 2.357 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.595 1.402 2.655 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.915 0.586 1.744 0.00 0.00 +0.025 A BRANCH 33 38 ATOM 38 S LIG 1 7.666 0.225 -1.231 0.00 0.00 +0.001 S ATOM 39 O LIG 1 8.476 1.371 -1.602 0.00 0.00 -0.169 OA ATOM 40 O LIG 1 6.701 -0.318 -2.175 0.00 0.00 -0.169 OA BRANCH 38 41 ATOM 41 C LIG 1 8.767 -1.098 -0.710 0.00 0.00 +0.130 C ATOM 42 C LIG 1 8.005 -2.304 -0.170 0.00 0.00 +0.032 C ATOM 43 C LIG 1 9.663 -1.514 -1.874 0.00 0.00 +0.032 C ENDBRANCH 38 41 ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 1 24 TORSDOF 13