REMARK Name = BDB043634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 -3.359 -1.736 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.171 -2.554 -1.640 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.712 -2.980 -1.911 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.137 -1.236 -1.258 0.00 0.00 +0.223 C ATOM 5 O LIG 1 1.151 -0.591 -1.000 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.255 -0.633 -1.095 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 S LIG 1 -2.517 -1.487 -2.114 0.00 0.00 -0.149 S BRANCH 7 8 ATOM 8 C LIG 1 -4.012 -1.116 -1.118 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 -4.441 0.352 -1.246 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 O LIG 1 -4.823 0.635 -2.600 0.00 0.00 -0.389 OA ATOM 11 H LIG 1 -4.097 0.312 -3.168 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -5.611 0.700 -0.290 0.00 0.00 +0.110 C BRANCH 12 13 ATOM 13 N LIG 1 -5.803 2.148 -0.286 0.00 0.00 -0.275 N ATOM 14 H LIG 1 -6.117 2.602 -1.134 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -5.876 2.883 0.857 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -5.582 2.473 1.968 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.318 4.122 0.547 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.553 5.100 1.591 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -5.249 5.477 2.303 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.085 6.338 0.854 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.625 4.619 2.575 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 22 ATOM 22 C LIG 1 -6.930 -0.017 -0.661 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -8.072 0.270 0.290 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -8.057 -0.230 1.600 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.109 0.049 2.474 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.184 0.827 2.051 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.209 1.328 0.751 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.159 1.052 -0.126 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 2.032 -3.261 -3.151 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 1.018 -3.470 -4.151 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 0.334 -2.797 -3.990 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.735 -1.935 -3.448 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 4.500 -0.475 -2.687 0.00 0.00 -0.304 N ATOM 34 H LIG 1 3.970 0.260 -3.150 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.949 -1.728 -2.571 0.00 0.00 +0.216 C ATOM 36 O LIG 1 4.424 -2.606 -1.857 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 5.593 -0.029 -1.831 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 5.338 1.449 -1.466 0.00 0.00 +0.234 C ATOM 39 N LIG 1 5.987 1.880 -0.330 0.00 0.00 -0.310 N ATOM 40 H LIG 1 6.548 1.225 0.200 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.645 2.192 -2.160 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 5.908 3.255 0.109 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 6.013 3.362 1.594 0.00 0.00 +0.027 A ATOM 44 C LIG 1 7.198 3.517 2.295 0.00 0.00 +0.124 A ATOM 45 N LIG 1 7.235 3.591 3.633 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 6.069 3.507 4.298 0.00 0.00 +0.128 A ATOM 47 C LIG 1 6.114 3.578 5.793 0.00 0.00 +0.088 C ATOM 48 N LIG 1 4.872 3.342 3.717 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 4.875 3.267 2.374 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 8.429 3.648 1.646 0.00 0.00 -0.343 N ATOM 51 H LIG 1 8.458 4.513 1.116 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 8.600 2.874 1.014 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 6.995 -0.202 -2.476 0.00 0.00 +0.015 C ATOM 54 C LIG 1 7.397 -1.680 -2.528 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 8.476 0.409 -4.486 0.00 0.00 +0.004 C ATOM 56 C LIG 1 7.085 0.464 -3.868 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 1.048 -4.833 -1.418 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 0.484 -5.065 0.001 0.00 0.00 -0.009 C ATOM 59 C LIG 1 1.472 -4.626 1.100 0.00 0.00 +0.003 C ATOM 60 C LIG 1 1.315 -5.391 2.418 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -0.117 -5.848 2.644 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -0.602 -6.776 1.529 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.091 -6.537 0.185 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 25