REMARK Name = BDB043605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.518 1.674 -0.557 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.421 0.125 -0.396 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.853 -0.491 -0.967 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.946 1.371 -0.061 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.613 2.187 0.572 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.724 -0.419 0.027 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.921 -0.434 1.580 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.373 0.838 2.067 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.832 1.526 1.613 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.680 -0.823 2.392 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 0.825 -2.356 2.464 0.00 0.00 -0.315 N ATOM 12 H LIG 1 0.401 -1.659 3.064 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.107 -2.163 1.997 0.00 0.00 +0.216 C ATOM 14 O LIG 1 2.721 -2.991 1.333 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 0.049 -3.541 2.148 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 -1.050 -3.284 1.098 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -2.089 -2.287 1.621 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 -1.461 -2.856 -1.390 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.452 -2.838 -0.251 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 4.872 0.268 -0.746 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 6.284 -0.290 -0.470 0.00 0.00 -0.015 C ATOM 22 C LIG 1 7.327 0.523 -1.243 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.415 -1.768 -0.838 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.629 2.490 -1.763 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.134 3.366 -1.653 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.632 2.084 -3.065 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.143 2.833 -3.897 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 0.001 0.747 -3.448 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 0.383 0.339 -4.889 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 0.210 -1.149 -5.144 0.00 0.00 -0.039 A ATOM 31 C LIG 1 1.148 -2.116 -4.682 0.00 0.00 -0.015 A ATOM 32 C LIG 1 0.880 -3.490 -4.917 0.00 0.00 -0.018 A ATOM 33 C LIG 1 1.776 -4.471 -4.457 0.00 0.00 +0.008 A ATOM 34 C LIG 1 2.935 -4.119 -3.770 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.221 -2.780 -3.544 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -0.281 -3.869 -5.607 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -1.185 -2.914 -6.065 0.00 0.00 +0.001 A ATOM 38 C LIG 1 2.341 -1.793 -3.995 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -0.941 -1.565 -5.835 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -1.518 0.680 -3.166 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.535 1.597 -3.829 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -3.929 1.415 -3.545 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.880 2.277 -4.153 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.252 2.123 -3.890 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.712 1.129 -3.030 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.803 0.278 -2.419 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.451 3.292 -5.014 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -3.097 3.473 -5.276 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.435 0.417 -2.676 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -2.152 2.639 -4.686 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.241 2.426 0.547 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.746 2.517 0.275 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -2.514 3.314 1.335 0.00 0.00 +0.017 C BRANCH 53 54 ATOM 54 C LIG 1 -2.365 2.743 2.743 0.00 0.00 +0.106 C BRANCH 54 55 ATOM 55 N LIG 1 -3.328 3.381 3.637 0.00 0.00 -0.190 NA ATOM 56 H LIG 1 -3.480 4.388 3.585 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 S LIG 1 -3.570 2.744 5.175 0.00 0.00 +0.058 S ATOM 58 O LIG 1 -4.467 3.648 5.860 0.00 0.00 -0.153 OA ATOM 59 O LIG 1 -3.860 1.333 5.035 0.00 0.00 -0.153 OA BRANCH 57 60 ATOM 60 C LIG 1 -1.961 2.905 5.914 0.00 0.00 +0.105 A ATOM 61 C LIG 1 -1.110 1.798 5.981 0.00 0.00 +0.029 A ATOM 62 C LIG 1 0.145 1.929 6.576 0.00 0.00 +0.005 A ATOM 63 C LIG 1 0.554 3.162 7.104 0.00 0.00 -0.050 A ATOM 64 C LIG 1 1.878 3.281 7.799 0.00 0.00 +0.044 C ATOM 65 C LIG 1 -0.322 4.256 7.053 0.00 0.00 +0.005 A ATOM 66 C LIG 1 -1.578 4.132 6.459 0.00 0.00 +0.029 A ENDBRANCH 57 60 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24