REMARK Name = BDB030200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.091 -1.761 1.803 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.990 -2.476 1.387 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.656 -3.249 1.964 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -3.728 -2.082 2.802 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -5.359 0.516 -0.168 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -4.879 -0.567 0.587 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -3.541 -0.615 0.996 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.678 0.435 0.688 0.00 0.00 +0.138 A ATOM 9 F LIG 1 -1.413 0.432 1.137 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -3.120 1.519 -0.074 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -2.193 2.655 -0.384 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -4.461 1.552 -0.490 0.00 0.00 +0.014 A BRANCH 5 16 ATOM 13 C LIG 1 -9.277 -1.606 -2.489 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -8.677 -0.446 -1.750 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -7.341 -0.491 -1.323 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -6.764 0.570 -0.604 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -7.569 1.683 -0.310 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -8.904 1.732 -0.717 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.456 0.670 -1.430 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 -1.306 -2.255 0.072 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -1.801 -2.603 -0.757 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 0.331 -2.726 0.007 0.00 0.00 +0.045 S ATOM 23 O LIG 1 0.528 -3.272 -1.317 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 0.606 -3.496 1.201 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 1.135 -1.134 0.112 0.00 0.00 +0.191 C BRANCH 25 26 ATOM 26 C LIG 1 2.640 -1.236 -0.089 0.00 0.00 +0.030 C ATOM 27 C LIG 1 3.302 0.140 -0.147 0.00 0.00 +0.116 C ATOM 28 N LIG 1 4.657 -0.093 0.303 0.00 0.00 -0.267 N ATOM 29 C LIG 1 5.646 0.846 0.160 0.00 0.00 +0.403 C ATOM 30 O LIG 1 5.456 1.950 -0.333 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 4.820 -1.411 0.885 0.00 0.00 +0.111 C ATOM 32 C LIG 1 3.394 -1.915 1.063 0.00 0.00 +0.026 C BRANCH 29 33 ATOM 33 O LIG 1 6.835 0.390 0.626 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 8.024 1.219 0.572 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.864 2.481 1.427 0.00 0.00 +0.055 C ATOM 36 C LIG 1 9.131 0.349 1.187 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.409 1.550 -0.874 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 8