REMARK Name = BDB034927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.474 -1.072 -2.115 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.121 -1.934 -1.032 0.00 0.00 -0.010 A ATOM 3 C LIG 1 0.799 -1.876 -0.506 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.484 -2.674 0.622 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.407 -3.537 1.207 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.679 -3.625 0.679 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.158 -1.008 -1.104 0.00 0.00 +0.074 A ATOM 8 C LIG 1 0.187 -0.181 -2.193 0.00 0.00 -0.023 A ATOM 9 C LIG 1 3.028 -2.838 -0.420 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.495 -0.228 -2.679 0.00 0.00 +0.012 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -1.495 -0.941 -0.561 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -1.688 0.036 0.427 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -0.788 0.652 0.982 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -2.701 -1.783 -1.369 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -2.111 -2.614 -2.402 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -3.782 -0.881 -1.714 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.305 -2.900 -0.118 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -2.734 -4.170 0.005 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -3.222 -5.064 0.964 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -4.290 -4.697 1.785 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -4.871 -3.434 1.634 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -4.390 -2.535 0.679 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 -4.859 -5.472 2.757 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 -4.321 -6.776 2.940 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -2.963 0.312 0.737 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -2.906 1.203 1.171 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 3.904 -0.961 -2.643 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 4.665 0.562 -2.086 0.00 0.00 +0.014 S ATOM 29 O LIG 1 3.898 1.722 -2.502 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 6.090 0.487 -2.365 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 4.230 0.274 2.464 0.00 0.00 +0.120 A ATOM 32 C LIG 1 3.264 0.942 1.709 0.00 0.00 +0.047 A ATOM 33 C LIG 1 3.413 1.060 0.325 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.519 0.482 -0.304 0.00 0.00 +0.090 A ATOM 35 C LIG 1 5.509 -0.157 0.443 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.356 -0.260 1.826 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 3.027 0.520 4.498 0.00 0.00 +0.277 C ATOM 38 O LIG 1 4.197 0.080 3.818 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 4.007 -1.041 -4.138 0.00 0.00 +0.334 C ATOM 40 O LIG 1 3.996 -0.138 -4.956 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 4.051 -2.324 -4.574 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 4.071 -2.246 -5.554 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 C LIG 1 -0.769 0.814 -2.824 0.00 0.00 +0.038 C BRANCH 43 44 ATOM 44 C LIG 1 -0.776 2.159 -2.089 0.00 0.00 +0.024 C BRANCH 44 45 ATOM 45 C LIG 1 -2.181 2.767 -2.037 0.00 0.00 +0.117 C BRANCH 45 46 ATOM 46 N LIG 1 -2.227 3.915 -1.150 0.00 0.00 -0.234 N ATOM 47 C LIG 1 -2.510 3.852 0.189 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -2.808 2.888 0.875 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -2.381 5.214 0.704 0.00 0.00 +0.049 A ATOM 50 C LIG 1 -2.010 6.027 -0.351 0.00 0.00 +0.049 A ATOM 51 C LIG 1 -1.798 7.383 -0.192 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -1.974 7.910 1.091 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -2.352 7.081 2.168 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -2.560 5.710 1.981 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -1.901 5.186 -1.541 0.00 0.00 +0.254 C ATOM 56 O LIG 1 -1.569 5.591 -2.639 0.00 0.00 -0.270 OA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 15