REMARK Name = BDB043148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 -0.230 0.081 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.822 -0.076 -1.123 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.074 -0.644 -0.952 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.099 -1.442 -0.331 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.503 0.539 -2.138 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.062 -0.601 -2.029 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.071 -1.783 -2.003 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.000 -2.118 -0.813 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.308 -2.299 0.540 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.244 -2.914 1.588 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.719 -2.572 1.378 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.897 -1.236 0.676 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.247 -1.226 -0.710 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.593 0.838 -2.376 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.936 0.807 -2.859 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.091 1.649 -3.326 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.460 1.938 -1.304 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -4.354 1.741 -0.086 0.00 0.00 +0.079 C BRANCH 18 19 ATOM 19 S LIG 1 -3.928 2.855 1.289 0.00 0.00 -0.097 S BRANCH 19 20 ATOM 20 C LIG 1 -4.476 4.376 0.633 0.00 0.00 +0.158 A ATOM 21 S LIG 1 -6.046 5.009 0.886 0.00 0.00 -0.044 S ATOM 22 C LIG 1 -5.560 6.368 -0.049 0.00 0.00 +0.100 A ATOM 23 C LIG 1 -6.488 7.499 -0.294 0.00 0.00 +0.075 C ATOM 24 N LIG 1 -4.330 6.290 -0.514 0.00 0.00 -0.146 NA ATOM 25 N LIG 1 -3.693 5.135 -0.102 0.00 0.00 -0.135 NA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.407 -0.690 -0.416 0.00 0.00 -0.300 N ATOM 27 H LIG 1 1.930 -0.068 -1.037 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 1.924 -1.928 -0.120 0.00 0.00 +0.255 C ATOM 29 O LIG 1 1.295 -2.755 0.536 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.344 -2.169 -0.667 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 4.269 -1.334 0.058 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 4.391 -0.056 -0.383 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.258 0.698 0.384 0.00 0.00 -0.267 N ATOM 34 C LIG 1 6.057 0.161 1.476 0.00 0.00 +0.112 C ATOM 35 C LIG 1 5.938 1.017 2.737 0.00 0.00 +0.037 C ATOM 36 C LIG 1 5.829 2.522 2.437 0.00 0.00 +0.054 C ATOM 37 C LIG 1 6.316 2.858 1.028 0.00 0.00 +0.037 C ATOM 38 C LIG 1 5.493 2.083 0.001 0.00 0.00 +0.112 C ATOM 39 O LIG 1 3.771 0.385 -1.347 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 6.566 3.295 3.440 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 6.433 4.291 3.267 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 6.170 3.115 4.363 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 3.752 -3.633 -0.453 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 4.997 -3.997 -1.230 0.00 0.00 -0.043 A ATOM 45 C LIG 1 4.897 -4.512 -2.530 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.047 -4.826 -3.255 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.305 -4.626 -2.691 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.416 -4.110 -1.401 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.268 -3.796 -0.674 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 0.219 1.131 0.788 0.00 0.00 +0.100 C BRANCH 50 52 ATOM 51 C LIG 1 0.673 -0.027 3.284 0.00 0.00 +0.084 C ATOM 52 S LIG 1 1.417 1.199 2.180 0.00 0.00 -0.162 S ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19