REMARK Name = BDB043637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.306 -0.173 0.711 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.943 -0.848 1.796 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.642 -1.776 1.776 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.241 -0.317 0.785 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 0.853 0.111 -0.476 0.00 0.00 -0.309 N ATOM 6 H LIG 1 0.690 1.067 -0.776 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 2.018 -0.469 -0.946 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.515 -1.480 -0.458 0.00 0.00 -0.275 OA BRANCH 7 9 ATOM 9 C LIG 1 2.641 0.260 -2.125 0.00 0.00 +0.165 C BRANCH 9 10 ATOM 10 S LIG 1 3.207 1.918 -1.602 0.00 0.00 -0.144 S BRANCH 10 11 ATOM 11 C LIG 1 4.649 1.440 -0.595 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 5.868 1.104 -1.442 0.00 0.00 +0.163 C ATOM 13 O LIG 1 5.799 0.659 -2.592 0.00 0.00 -0.295 OA BRANCH 12 14 ATOM 14 C LIG 1 7.226 1.346 -0.773 0.00 0.00 +0.147 C BRANCH 14 15 ATOM 15 N LIG 1 8.073 0.206 -1.095 0.00 0.00 -0.271 N ATOM 16 H LIG 1 8.303 0.036 -2.065 0.00 0.00 +0.153 HD ATOM 17 C LIG 1 8.033 -0.926 -0.339 0.00 0.00 +0.401 C ATOM 18 O LIG 1 7.465 -1.018 0.738 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 8.685 -1.909 -0.997 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 8.777 -3.243 -0.433 0.00 0.00 +0.107 C ATOM 21 C LIG 1 9.586 -4.045 -1.464 0.00 0.00 +0.055 C ATOM 22 C LIG 1 7.392 -3.884 -0.289 0.00 0.00 +0.055 C ATOM 23 C LIG 1 9.545 -3.235 0.893 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 7.793 2.669 -1.305 0.00 0.00 +0.065 C BRANCH 24 25 ATOM 25 C LIG 1 8.952 3.183 -0.484 0.00 0.00 -0.045 A ATOM 26 C LIG 1 10.257 2.739 -0.736 0.00 0.00 +0.004 A ATOM 27 C LIG 1 11.325 3.208 0.030 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.100 4.127 1.053 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.806 4.574 1.314 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.735 4.101 0.554 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 C LIG 1 0.961 0.387 1.964 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 0.597 -0.135 3.371 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -0.380 0.798 4.090 0.00 0.00 +0.007 C ATOM 34 C LIG 1 1.859 -0.280 4.229 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 4 31 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 C LIG 1 -1.801 1.285 0.631 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -3.321 1.475 0.833 0.00 0.00 +0.080 C BRANCH 36 39 ATOM 37 N LIG 1 -4.335 -0.586 0.018 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -4.202 -0.856 0.989 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.108 0.746 -0.261 0.00 0.00 +0.217 C ATOM 40 O LIG 1 -4.467 1.270 -1.310 0.00 0.00 -0.275 OA BRANCH 37 41 ATOM 41 C LIG 1 -5.330 -1.347 -0.727 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 -6.666 -1.312 0.053 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -7.759 -1.771 -0.655 0.00 0.00 -0.310 N ATOM 44 H LIG 1 -7.670 -1.909 -1.652 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -6.749 -0.916 1.215 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -9.096 -1.766 -0.088 0.00 0.00 +0.144 C BRANCH 46 47 ATOM 47 C LIG 1 -9.917 -0.620 -0.585 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -11.112 -0.758 -1.269 0.00 0.00 +0.124 A ATOM 49 N LIG 1 -11.865 0.284 -1.650 0.00 0.00 -0.218 NA ATOM 50 C LIG 1 -11.407 1.515 -1.352 0.00 0.00 +0.128 A ATOM 51 C LIG 1 -12.233 2.691 -1.768 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -10.265 1.764 -0.694 0.00 0.00 -0.240 NA ATOM 53 C LIG 1 -9.552 0.687 -0.315 0.00 0.00 +0.121 A BRANCH 48 54 ATOM 54 N LIG 1 -11.648 -2.006 -1.592 0.00 0.00 -0.343 N ATOM 55 H LIG 1 -11.017 -2.552 -2.167 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 -12.518 -1.823 -2.088 0.00 0.00 +0.144 HD ENDBRANCH 48 54 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 C LIG 1 -4.854 -2.781 -1.066 0.00 0.00 +0.015 C ATOM 58 C LIG 1 -3.861 -2.721 -2.240 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 -5.110 -3.849 1.273 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -4.199 -3.571 0.089 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 41 57 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 61 ATOM 61 C LIG 1 -3.707 2.976 0.976 0.00 0.00 -0.005 C ATOM 62 C LIG 1 -3.249 3.887 -0.166 0.00 0.00 +0.008 C ATOM 63 C LIG 1 -5.211 3.150 1.222 0.00 0.00 +0.008 C ENDBRANCH 36 61 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 26