REMARK Name = BDB051515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.643 0.180 -2.148 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.948 -0.970 -2.881 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.957 -1.899 -3.201 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.353 -1.736 -2.781 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.685 -0.593 -2.041 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.041 -0.492 -1.661 0.00 0.00 +0.134 A ATOM 7 N LIG 1 -2.939 -1.446 -1.964 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.497 -2.489 -2.670 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.246 -2.678 -3.099 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.325 0.358 -1.725 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 2.436 2.110 -0.994 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.662 1.065 -1.930 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -2.469 0.669 -0.957 0.00 0.00 -0.299 N ATOM 14 H LIG 1 -2.214 1.486 -1.504 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.684 0.877 -0.264 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -4.389 -0.162 0.359 0.00 0.00 +0.069 A ATOM 17 C LIG 1 -5.565 0.074 1.092 0.00 0.00 +0.132 A ATOM 18 C LIG 1 -6.021 1.395 1.262 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -5.301 2.439 0.657 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -4.142 2.185 -0.081 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 -7.230 1.756 2.020 0.00 0.00 +0.113 A ATOM 22 S LIG 1 -7.476 1.187 3.626 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -8.944 2.077 3.727 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -9.128 2.781 2.538 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -10.271 3.595 2.402 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -11.195 3.679 3.450 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -10.991 2.965 4.626 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -9.864 2.154 4.786 0.00 0.00 +0.017 A ATOM 29 N LIG 1 -8.136 2.611 1.587 0.00 0.00 -0.239 NA ENDBRANCH 18 21 BRANCH 17 30 ATOM 30 O LIG 1 -6.319 -0.923 1.659 0.00 0.00 -0.494 OA ATOM 31 C LIG 1 -5.965 -2.269 1.369 0.00 0.00 +0.277 C ENDBRANCH 17 30 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 3.205 -1.221 -3.372 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 4.104 -1.612 -2.320 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 5.348 -2.202 -2.977 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 6.363 -2.740 -1.965 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 6.806 -1.759 -0.970 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 7.563 -2.411 0.121 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.515 -1.482 0.923 0.00 0.00 +0.099 C ATOM 39 N LIG 1 8.080 -0.083 0.913 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 8.942 0.767 1.724 0.00 0.00 +0.105 C ATOM 41 C LIG 1 7.971 0.417 -0.470 0.00 0.00 +0.099 C ATOM 42 C LIG 1 7.588 -0.651 -1.533 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10