REMARK Name = BDB004424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.053 -0.536 0.069 0.00 0.00 +0.232 C ATOM 2 N LIG 1 0.818 0.611 0.077 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.389 1.470 -0.242 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.537 -1.666 0.128 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.277 0.572 0.006 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 2.669 0.092 -1.415 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.408 -1.062 -1.499 0.00 0.00 -0.310 N ATOM 8 H LIG 1 3.623 -1.589 -0.663 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.272 0.700 -2.414 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.852 -1.611 -2.759 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 5.305 -1.276 -2.990 0.00 0.00 -0.030 A ATOM 12 C LIG 1 6.319 -2.077 -2.446 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.663 -1.741 -2.628 0.00 0.00 +0.011 A ATOM 14 C LIG 1 8.007 -0.599 -3.359 0.00 0.00 +0.014 A ATOM 15 C LIG 1 7.002 0.212 -3.895 0.00 0.00 +0.011 A ATOM 16 C LIG 1 5.658 -0.120 -3.702 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 9.435 -0.226 -3.552 0.00 0.00 +0.116 C ATOM 18 N LIG 1 10.390 -1.098 -3.614 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 10.027 -2.054 -3.572 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 9.802 1.081 -3.664 0.00 0.00 -0.343 N ATOM 21 H LIG 1 10.811 1.175 -3.590 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 9.316 1.734 -3.060 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.956 -0.126 1.196 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 2.652 0.568 2.532 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 3.208 -0.186 3.763 0.00 0.00 -0.009 C ATOM 26 C LIG 1 2.800 0.541 5.066 0.00 0.00 +0.018 C ATOM 27 C LIG 1 3.966 1.253 5.762 0.00 0.00 +0.081 C ATOM 28 N LIG 1 4.829 1.908 4.788 0.00 0.00 -0.316 NA ATOM 29 H LIG 1 5.534 2.472 5.263 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 5.484 0.951 3.893 0.00 0.00 +0.081 C ATOM 31 C LIG 1 4.730 -0.375 3.737 0.00 0.00 +0.018 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.468 -0.301 -0.023 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 -2.121 -1.619 0.159 0.00 0.00 -0.182 NA ATOM 34 H LIG 1 -1.460 -2.400 0.272 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 -3.450 -1.751 1.173 0.00 0.00 +0.034 S ATOM 36 O LIG 1 -3.353 -0.697 2.161 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -3.496 -3.144 1.556 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.800 -1.399 0.035 0.00 0.00 +0.220 C BRANCH 38 41 ATOM 39 C LIG 1 -8.138 -2.981 1.018 0.00 0.00 +0.059 A ATOM 40 C LIG 1 -6.897 -2.758 0.398 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -6.122 -1.632 0.721 0.00 0.00 -0.024 A ATOM 42 C LIG 1 -6.610 -0.730 1.678 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -7.840 -0.949 2.300 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -8.605 -2.069 1.971 0.00 0.00 +0.015 A BRANCH 39 45 ATOM 45 C LIG 1 -8.919 -4.182 0.611 0.00 0.00 +0.339 C ATOM 46 O LIG 1 -8.568 -4.944 -0.277 0.00 0.00 -0.245 OA BRANCH 45 48 ATOM 47 C LIG 1 -10.864 -5.414 1.000 0.00 0.00 +0.280 C ATOM 48 O LIG 1 -10.056 -4.286 1.343 0.00 0.00 -0.464 OA ENDBRANCH 45 48 ENDBRANCH 39 45 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 -1.862 0.270 -1.395 0.00 0.00 +0.030 C BRANCH 49 50 ATOM 50 C LIG 1 -2.365 1.713 -1.280 0.00 0.00 +0.007 C BRANCH 50 51 ATOM 51 C LIG 1 -2.789 2.269 -2.642 0.00 0.00 +0.035 C BRANCH 51 52 ATOM 52 C LIG 1 -3.294 3.685 -2.525 0.00 0.00 -0.047 A ATOM 53 C LIG 1 -4.619 3.939 -2.143 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -5.080 5.250 -2.016 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -4.223 6.319 -2.269 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -2.903 6.078 -2.647 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -2.439 4.767 -2.771 0.00 0.00 +0.003 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 20