REMARK Name = BDB057016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.333 0.102 -0.116 0.00 0.00 -0.290 N ATOM 2 H LIG 1 1.385 -0.488 -0.945 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.187 2.614 2.836 0.00 0.00 +0.067 C ATOM 4 C LIG 1 4.079 1.730 1.627 0.00 0.00 +0.057 A ATOM 5 N LIG 1 2.793 1.325 1.305 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 2.586 0.548 0.268 0.00 0.00 +0.167 A ATOM 7 C LIG 1 3.735 0.133 -0.526 0.00 0.00 +0.179 A ATOM 8 N LIG 1 4.997 0.549 -0.184 0.00 0.00 -0.295 N ATOM 9 C LIG 1 5.852 -0.004 -1.112 0.00 0.00 +0.076 A ATOM 10 C LIG 1 5.030 -0.726 -1.961 0.00 0.00 +0.140 A ATOM 11 N LIG 1 3.711 -0.637 -1.593 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.166 1.365 0.918 0.00 0.00 +0.116 A BRANCH 9 13 ATOM 13 C LIG 1 7.393 0.115 -1.234 0.00 0.00 +0.038 A ATOM 14 C LIG 1 8.149 -0.489 -2.213 0.00 0.00 +0.115 A ATOM 15 N LIG 1 9.444 -0.137 -1.966 0.00 0.00 -0.284 N ATOM 16 H LIG 1 10.277 -0.399 -2.483 0.00 0.00 +0.188 HD ATOM 17 N LIG 1 9.584 0.656 -0.892 0.00 0.00 -0.182 NA ATOM 18 C LIG 1 8.332 0.807 -0.448 0.00 0.00 +0.144 A ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 1 19 ATOM 19 C LIG 1 0.104 0.313 0.422 0.00 0.00 +0.091 A ATOM 20 S LIG 1 -0.276 1.240 1.817 0.00 0.00 +0.027 S ATOM 21 N LIG 1 -1.911 0.997 1.782 0.00 0.00 -0.212 NA ATOM 22 C LIG 1 -2.215 0.221 0.736 0.00 0.00 +0.075 A ATOM 23 C LIG 1 -1.089 -0.189 -0.063 0.00 0.00 +0.058 A BRANCH 22 24 ATOM 24 C LIG 1 -3.668 -0.141 0.498 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -4.088 0.756 -0.671 0.00 0.00 +0.064 A ATOM 26 N LIG 1 -4.117 0.200 -1.921 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 -4.492 0.997 -2.945 0.00 0.00 +0.111 A ATOM 28 C LIG 1 -4.843 2.328 -2.799 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.810 2.882 -1.526 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -4.429 2.091 -0.446 0.00 0.00 +0.025 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -3.763 -1.584 0.177 0.00 0.00 -0.299 NA ATOM 32 H LIG 1 -3.763 -1.620 -0.849 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.959 -2.281 0.678 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -6.278 -1.619 0.245 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -4.911 -3.700 0.075 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -4.909 -2.412 2.210 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 1 19 TORSDOF 7