REMARK Name = BDB013269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.183 -3.225 3.315 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.489 -4.086 2.242 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.533 -3.729 1.343 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.785 -4.624 0.266 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.060 -5.806 0.088 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.055 -6.140 0.980 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.254 -2.509 1.571 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.926 -1.701 2.669 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.777 -5.291 2.046 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.902 -2.056 3.539 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -5.330 -2.160 0.713 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.564 -2.814 -0.013 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -6.006 -0.949 0.644 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.127 -1.075 -0.162 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -7.446 -2.017 -0.347 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.657 0.082 1.201 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.078 -0.076 -0.487 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -9.247 -0.485 -1.149 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -10.283 0.423 -1.419 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.130 1.759 -1.039 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.946 2.221 -0.435 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.926 1.277 -0.177 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -8.741 3.697 -0.037 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -8.403 3.802 1.467 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -7.577 4.286 -0.863 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.978 4.592 -0.285 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -9.402 -1.818 -1.478 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.911 -2.060 -2.800 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -11.499 -0.084 -1.975 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -11.578 -1.101 -2.018 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -12.386 0.716 -3.144 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -12.749 2.036 -2.680 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -13.395 -0.230 -3.577 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.217 0.889 -4.479 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -1.205 -3.557 4.227 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 1.798 -1.825 2.901 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.667 -2.086 3.899 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.236 -2.803 4.957 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.952 -3.290 5.080 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.053 -3.016 4.058 0.00 0.00 +0.133 A ATOM 41 C LIG 1 0.477 -2.271 2.958 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 2.186 -1.073 1.762 0.00 0.00 -0.299 N ATOM 43 H LIG 1 1.827 -1.524 0.927 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 5.000 0.489 -0.102 0.00 0.00 +0.134 A ATOM 45 C LIG 1 5.849 0.919 0.925 0.00 0.00 +0.078 A ATOM 46 C LIG 1 5.430 0.741 2.249 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.221 0.093 2.536 0.00 0.00 +0.024 A ATOM 48 C LIG 1 3.414 -0.422 1.517 0.00 0.00 +0.036 A ATOM 49 C LIG 1 3.805 -0.184 0.191 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.187 1.549 0.708 0.00 0.00 +0.248 C ATOM 51 N LIG 1 7.763 1.368 -0.528 0.00 0.00 -0.310 N ATOM 52 H LIG 1 7.266 0.805 -1.211 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.739 2.158 1.617 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.124 1.787 -0.826 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 10.156 0.750 -0.352 0.00 0.00 +0.104 C BRANCH 55 56 ATOM 56 N LIG 1 11.590 1.123 -0.389 0.00 0.00 -0.291 NA ATOM 57 C LIG 1 12.235 1.314 -1.727 0.00 0.00 +0.040 C ATOM 58 C LIG 1 11.766 2.625 -2.397 0.00 0.00 +0.030 C ATOM 59 C LIG 1 11.979 0.140 -2.698 0.00 0.00 +0.030 C ATOM 60 C LIG 1 13.784 1.487 -1.553 0.00 0.00 +0.181 C ATOM 61 O LIG 1 14.388 0.406 -0.839 0.00 0.00 -0.377 OA ATOM 62 C LIG 1 13.838 0.357 0.478 0.00 0.00 +0.175 C ATOM 63 C LIG 1 12.329 0.115 0.418 0.00 0.00 +0.113 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 4.697 1.848 -1.927 0.00 0.00 +0.277 C ATOM 65 O LIG 1 5.321 0.659 -1.429 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15