REMARK Name = BDB054905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.808 -0.727 0.230 0.00 0.00 +0.154 A ATOM 2 C LIG 1 3.457 0.461 -0.103 0.00 0.00 +0.134 A ATOM 3 C LIG 1 2.594 1.522 -0.314 0.00 0.00 +0.136 A ATOM 4 C LIG 1 3.233 2.726 -0.638 0.00 0.00 +0.148 A ATOM 5 N LIG 1 4.573 2.851 -0.754 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 5.296 1.752 -0.538 0.00 0.00 +0.224 A ATOM 7 N LIG 1 1.247 1.428 -0.200 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 0.709 0.245 0.103 0.00 0.00 +0.220 A ATOM 9 N LIG 1 4.809 0.552 -0.217 0.00 0.00 -0.230 NA ATOM 10 N LIG 1 1.465 -0.831 0.338 0.00 0.00 -0.197 NA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -0.678 0.144 0.221 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -1.413 1.162 -0.546 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -2.935 1.043 -0.304 0.00 0.00 +0.103 C ATOM 14 N LIG 1 -3.454 -0.317 -0.573 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -2.716 -1.280 0.271 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -1.187 -1.225 0.037 0.00 0.00 +0.123 C BRANCH 14 17 ATOM 17 C LIG 1 -4.926 -0.385 -0.465 0.00 0.00 +0.059 C ATOM 18 C LIG 1 -5.510 -0.308 0.958 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -7.037 -0.384 0.916 0.00 0.00 +0.082 C ATOM 20 N LIG 1 -7.508 -1.592 0.239 0.00 0.00 -0.316 NA ATOM 21 H LIG 1 -7.186 -2.412 0.755 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -6.999 -1.661 -1.131 0.00 0.00 +0.082 C ATOM 23 C LIG 1 -5.471 -1.637 -1.176 0.00 0.00 +0.034 C ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 1 24 ATOM 24 N LIG 1 3.638 -1.852 0.507 0.00 0.00 -0.297 N ATOM 25 H LIG 1 4.464 -1.818 -0.092 0.00 0.00 +0.154 HD BRANCH 24 27 ATOM 26 C LIG 1 4.219 -4.224 0.578 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.308 -3.179 0.862 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.144 -3.500 1.571 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.858 -4.819 1.937 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.743 -5.843 1.612 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.924 -5.547 0.937 0.00 0.00 +0.016 A BRANCH 26 33 ATOM 32 C LIG 1 6.769 -3.449 1.175 0.00 0.00 +0.090 C ATOM 33 S LIG 1 5.773 -3.906 -0.269 0.00 0.00 -0.127 S ENDBRANCH 26 33 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 4 34 ATOM 34 N LIG 1 2.414 3.845 -0.940 0.00 0.00 -0.327 N ATOM 35 H LIG 1 1.605 3.811 -0.323 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 C LIG 1 3.094 5.128 -0.937 0.00 0.00 +0.106 C BRANCH 36 37 ATOM 37 C LIG 1 2.148 6.272 -1.194 0.00 0.00 +0.006 C ATOM 38 C LIG 1 0.856 6.117 -1.961 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.822 6.412 -0.484 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 8