REMARK Name = BDB045708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -0.802 -0.030 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.088 -0.029 0.521 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.203 0.124 -0.144 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.735 1.451 0.386 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.195 1.489 1.816 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.181 0.827 1.694 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.935 -1.339 -1.134 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.160 -1.032 0.224 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.322 -1.049 -0.516 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.423 -0.434 -1.312 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.935 -1.827 1.134 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.356 -2.036 -0.298 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.706 -1.372 -0.246 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.045 -0.555 0.840 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.295 0.069 0.900 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.232 -0.112 -0.123 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.891 -0.926 -1.212 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.640 -1.548 -1.274 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 8.545 0.531 -0.069 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.183 1.365 -0.979 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.646 1.863 -2.272 0.00 0.00 +0.067 C ATOM 22 N LIG 1 10.463 1.768 -0.612 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 10.771 1.252 0.554 0.00 0.00 +0.156 A ATOM 24 S LIG 1 9.579 0.267 1.283 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.131 2.823 2.296 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.505 3.320 1.750 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.416 -0.953 0.749 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -4.839 0.598 -0.531 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -4.468 -0.700 -0.243 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -4.503 -1.364 -1.009 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -4.416 1.570 0.091 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -5.792 0.751 -1.732 0.00 0.00 +0.156 C ATOM 33 C LIG 1 -5.060 0.541 -3.049 0.00 0.00 +0.038 C BRANCH 32 36 ATOM 34 C LIG 1 -8.461 3.372 -1.582 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -6.969 3.283 -1.700 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -6.460 2.064 -1.700 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -5.557 2.530 -1.575 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -6.240 4.264 -1.786 0.00 0.00 -0.276 OA ENDBRANCH 32 36 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 39 ATOM 39 C LIG 1 -3.582 -2.343 1.443 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -4.970 -2.412 2.119 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -3.463 -3.529 0.466 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -2.519 -2.516 2.546 0.00 0.00 +0.013 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 10