REMARK Name = BDB033578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 1.851 -0.138 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -0.541 1.669 0.560 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.416 2.249 -0.255 0.00 0.00 +0.176 A ATOM 4 C LIG 1 1.782 2.303 0.040 0.00 0.00 +0.096 A ATOM 5 C LIG 1 2.187 1.694 1.239 0.00 0.00 +0.141 A ATOM 6 C LIG 1 1.251 1.124 2.090 0.00 0.00 +0.041 A ATOM 7 C LIG 1 1.444 0.394 3.363 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.009 0.344 3.839 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.891 0.465 2.695 0.00 0.00 -0.490 OA ATOM 10 O LIG 1 -0.194 2.743 -1.366 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -0.097 1.104 1.754 0.00 0.00 +0.141 A ATOM 12 N LIG 1 -1.556 2.489 -1.296 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.986 1.417 0.331 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -2.995 0.815 1.153 0.00 0.00 +0.175 HD BRANCH 13 15 ATOM 15 S LIG 1 -4.329 1.218 -0.640 0.00 0.00 +0.077 S ATOM 16 O LIG 1 -5.293 0.452 0.127 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -4.703 2.508 -1.184 0.00 0.00 -0.150 OA BRANCH 15 19 ATOM 18 C LIG 1 -3.187 -1.067 -1.701 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -3.768 0.181 -1.970 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -3.933 0.635 -3.286 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -3.517 -0.161 -4.349 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.940 -1.403 -4.098 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.774 -1.853 -2.784 0.00 0.00 +0.047 A BRANCH 18 25 ATOM 24 C LIG 1 -2.610 -2.754 -0.111 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.033 -1.425 -0.389 0.00 0.00 -0.493 OA ENDBRANCH 18 25 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 O LIG 1 3.511 1.722 1.595 0.00 0.00 -0.438 OA BRANCH 26 27 ATOM 27 C LIG 1 4.301 0.695 1.085 0.00 0.00 +0.220 A ATOM 28 N LIG 1 3.729 -0.360 0.459 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.565 -1.317 0.000 0.00 0.00 +0.114 A ATOM 30 C LIG 1 5.943 -1.270 0.141 0.00 0.00 +0.020 A ATOM 31 C LIG 1 6.503 -0.178 0.796 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.668 0.825 1.280 0.00 0.00 +0.067 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 6