REMARK Name = BDB057760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.070 1.759 1.555 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -1.085 1.363 0.994 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.171 0.852 0.263 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.128 0.446 -0.339 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 2.252 -0.068 -1.126 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 3.344 0.845 -1.058 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.182 0.783 -2.230 0.00 0.00 +0.148 C ATOM 8 C LIG 1 5.641 1.196 -1.859 0.00 0.00 +0.133 C ATOM 9 C LIG 1 5.633 2.668 -2.174 0.00 0.00 -0.021 A ATOM 10 C LIG 1 4.535 3.012 -2.970 0.00 0.00 -0.040 A ATOM 11 C LIG 1 4.349 4.314 -3.408 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.284 5.281 -3.032 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.386 4.938 -2.234 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.567 3.623 -1.801 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.689 1.812 -3.274 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 6.643 0.523 -2.669 0.00 0.00 -0.304 N ATOM 17 H LIG 1 7.473 1.064 -2.904 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.848 -0.835 -2.562 0.00 0.00 +0.234 C ATOM 19 O LIG 1 6.189 -1.558 -1.817 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 8.014 -1.352 -3.430 0.00 0.00 +0.162 C ATOM 21 N LIG 1 9.105 -1.842 -2.571 0.00 0.00 -0.288 N ATOM 22 C LIG 1 9.900 -0.910 -1.950 0.00 0.00 +0.237 C ATOM 23 O LIG 1 9.600 0.288 -2.112 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 9.207 -3.288 -2.679 0.00 0.00 +0.109 C ATOM 25 C LIG 1 7.928 -3.740 -3.370 0.00 0.00 +0.021 C ATOM 26 C LIG 1 7.582 -2.559 -4.261 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 11.121 -1.228 -1.008 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 11.485 -2.663 -0.556 0.00 0.00 +0.018 C ATOM 29 C LIG 1 12.340 -2.726 0.731 0.00 0.00 +0.006 C ATOM 30 C LIG 1 13.754 -2.167 0.569 0.00 0.00 +0.000 C ATOM 31 C LIG 1 14.374 -2.473 -0.791 0.00 0.00 +0.000 C ATOM 32 C LIG 1 13.710 -3.669 -1.453 0.00 0.00 +0.000 C ATOM 33 C LIG 1 12.214 -3.436 -1.686 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 10.835 -0.387 0.171 0.00 0.00 -0.302 N ATOM 35 H LIG 1 9.910 -0.477 0.575 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 11.495 0.812 0.375 0.00 0.00 +0.230 C ATOM 37 O LIG 1 12.479 1.166 -0.273 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 10.884 1.673 1.502 0.00 0.00 +0.137 C ATOM 39 C LIG 1 9.767 2.530 0.917 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 11.909 2.554 2.103 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 12.449 2.950 1.327 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 12.825 1.806 2.960 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 27 34 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 43 ATOM 43 C LIG 1 -3.268 2.266 2.227 0.00 0.00 +0.249 C BRANCH 43 44 ATOM 44 O LIG 1 -3.865 1.253 3.037 0.00 0.00 -0.362 OA BRANCH 44 46 ATOM 45 C LIG 1 -5.887 0.016 3.589 0.00 0.00 +0.133 C ATOM 46 C LIG 1 -5.003 0.601 2.446 0.00 0.00 +0.148 C ATOM 47 C LIG 1 -4.573 -0.594 1.563 0.00 0.00 +0.069 C ATOM 48 C LIG 1 -4.729 -1.765 2.485 0.00 0.00 -0.040 A ATOM 49 C LIG 1 -4.272 -3.059 2.292 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.550 -4.017 3.273 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.286 -3.675 4.417 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.753 -2.369 4.595 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -5.466 -1.424 3.620 0.00 0.00 -0.021 A BRANCH 45 55 ATOM 54 C LIG 1 -8.199 0.705 4.154 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.306 0.105 3.295 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -7.681 -0.470 2.552 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -7.854 1.255 5.195 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 -9.911 1.153 1.470 0.00 0.00 +0.237 C ATOM 59 N LIG 1 -9.948 0.137 2.404 0.00 0.00 -0.288 N ATOM 60 C LIG 1 -9.681 0.454 3.820 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -10.152 -0.789 4.579 0.00 0.00 +0.033 C ATOM 62 C LIG 1 -11.217 -1.385 3.674 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -10.672 -1.122 2.280 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -9.565 2.296 1.783 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 -10.322 0.854 0.007 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 -9.153 1.143 -0.972 0.00 0.00 +0.018 C ATOM 67 C LIG 1 -9.550 0.843 -2.439 0.00 0.00 +0.006 C ATOM 68 C LIG 1 -8.924 -0.429 -3.018 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -8.809 -1.541 -1.983 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -7.972 -1.121 -0.774 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -7.858 0.394 -0.611 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 -12.737 1.410 -0.049 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -11.425 1.789 -0.246 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -11.199 2.768 -0.091 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -13.077 0.241 0.126 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -13.738 2.587 -0.042 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -13.714 3.245 1.337 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -15.311 1.804 -1.729 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -15.113 2.113 -0.313 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -15.253 1.249 0.220 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 45 55 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 21