REMARK Name = BDB042226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.117 0.359 -1.822 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.336 0.795 -2.055 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.105 -0.042 -3.091 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.004 -1.106 -2.445 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 3.296 -0.512 -1.865 0.00 0.00 +0.005 C BRANCH 5 6 ATOM 6 C LIG 1 3.871 -1.335 -0.698 0.00 0.00 +0.003 C ATOM 7 C LIG 1 5.127 -0.642 -0.120 0.00 0.00 +0.088 C ATOM 8 N LIG 1 5.961 -1.525 0.710 0.00 0.00 -0.301 NA ATOM 9 C LIG 1 5.206 -2.620 1.300 0.00 0.00 +0.084 C ATOM 10 C LIG 1 4.682 -3.541 0.192 0.00 0.00 +0.016 C ATOM 11 C LIG 1 4.201 -2.786 -1.054 0.00 0.00 +0.006 C BRANCH 8 12 ATOM 12 C LIG 1 6.797 -0.773 1.656 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 C LIG 1 8.348 -0.939 1.482 0.00 0.00 +0.085 C ATOM 14 N LIG 1 8.796 -0.551 0.116 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 8.726 -1.681 -0.845 0.00 0.00 +0.103 C ATOM 16 C LIG 1 8.826 -3.116 -0.251 0.00 0.00 +0.065 C ATOM 17 C LIG 1 9.475 -4.075 -1.248 0.00 0.00 +0.025 C ATOM 18 N LIG 1 9.587 -3.147 1.013 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 10.496 -2.724 0.842 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 8.859 -2.323 1.994 0.00 0.00 +0.101 C BRANCH 14 21 ATOM 21 C LIG 1 10.136 0.082 0.129 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 10.457 0.824 -1.181 0.00 0.00 +0.234 C ATOM 23 N LIG 1 11.782 1.141 -1.454 0.00 0.00 -0.268 N ATOM 24 C LIG 1 12.939 1.099 -0.713 0.00 0.00 +0.057 A ATOM 25 C LIG 1 13.998 1.434 -1.464 0.00 0.00 +0.048 A ATOM 26 N LIG 1 15.268 1.456 -0.961 0.00 0.00 -0.324 N ATOM 27 H LIG 1 16.059 1.683 -1.551 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 15.559 1.147 0.348 0.00 0.00 +0.253 A ATOM 29 C LIG 1 14.378 0.839 1.225 0.00 0.00 +0.023 A ATOM 30 O LIG 1 16.712 1.133 0.764 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 13.639 1.766 -2.883 0.00 0.00 +0.023 C ATOM 32 C LIG 1 14.199 0.727 -3.859 0.00 0.00 +0.019 C ATOM 33 C LIG 1 14.080 3.176 -3.282 0.00 0.00 +0.019 C ATOM 34 C LIG 1 13.141 0.811 0.683 0.00 0.00 +0.034 A ATOM 35 C LIG 1 12.097 1.671 -2.798 0.00 0.00 +0.126 C ATOM 36 O LIG 1 9.573 1.110 -1.998 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 14.654 0.559 2.677 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 14.611 1.810 3.527 0.00 0.00 -0.043 A ATOM 39 C LIG 1 13.409 2.232 4.119 0.00 0.00 +0.007 A ATOM 40 C LIG 1 13.370 3.402 4.878 0.00 0.00 +0.038 A ATOM 41 C LIG 1 14.526 4.151 5.045 0.00 0.00 +0.123 A ATOM 42 F LIG 1 14.482 5.275 5.770 0.00 0.00 -0.205 F ATOM 43 C LIG 1 15.726 3.753 4.463 0.00 0.00 +0.038 A ATOM 44 C LIG 1 15.768 2.585 3.699 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -1.278 -1.104 -1.400 0.00 0.00 +0.030 C BRANCH 45 47 ATOM 46 C LIG 1 -2.906 -2.175 0.141 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -2.689 -1.496 -1.001 0.00 0.00 -0.076 C BRANCH 47 48 ATOM 48 C LIG 1 -3.813 -1.199 -1.974 0.00 0.00 +0.035 C BRANCH 48 49 ATOM 49 C LIG 1 -4.592 0.105 -1.678 0.00 0.00 +0.007 C ATOM 50 C LIG 1 -5.456 -0.026 -0.405 0.00 0.00 +0.088 C ATOM 51 N LIG 1 -6.410 1.073 -0.156 0.00 0.00 -0.301 NA ATOM 52 C LIG 1 -6.287 2.161 -1.127 0.00 0.00 +0.084 C ATOM 53 C LIG 1 -6.356 1.696 -2.583 0.00 0.00 +0.016 C ATOM 54 C LIG 1 -5.499 0.460 -2.863 0.00 0.00 +0.006 C BRANCH 51 55 ATOM 55 C LIG 1 -7.800 0.597 -0.011 0.00 0.00 +0.104 C BRANCH 55 56 ATOM 56 C LIG 1 -8.048 -0.319 1.235 0.00 0.00 +0.085 C ATOM 57 N LIG 1 -9.434 -0.901 1.291 0.00 0.00 -0.287 NA ATOM 58 C LIG 1 -9.572 -1.702 2.530 0.00 0.00 +0.103 C ATOM 59 C LIG 1 -9.248 -0.879 3.804 0.00 0.00 +0.065 C ATOM 60 C LIG 1 -9.375 -1.756 5.048 0.00 0.00 +0.025 C ATOM 61 N LIG 1 -7.893 -0.303 3.767 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -7.213 -1.063 3.746 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -7.733 0.488 2.532 0.00 0.00 +0.101 C BRANCH 57 64 ATOM 64 C LIG 1 -9.731 -1.704 0.077 0.00 0.00 +0.181 C BRANCH 64 65 ATOM 65 C LIG 1 -11.005 -2.544 0.153 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -12.255 -1.976 0.322 0.00 0.00 -0.268 N ATOM 67 C LIG 1 -12.714 -0.684 0.421 0.00 0.00 +0.057 A ATOM 68 C LIG 1 -14.025 -0.662 0.693 0.00 0.00 +0.048 A ATOM 69 N LIG 1 -14.709 0.503 0.888 0.00 0.00 -0.324 N ATOM 70 H LIG 1 -15.690 0.497 1.127 0.00 0.00 +0.169 HD ATOM 71 C LIG 1 -14.107 1.739 0.840 0.00 0.00 +0.253 A ATOM 72 C LIG 1 -12.653 1.747 0.461 0.00 0.00 +0.023 A ATOM 73 O LIG 1 -14.731 2.759 1.101 0.00 0.00 -0.268 OA ATOM 74 C LIG 1 -14.634 -2.029 0.799 0.00 0.00 +0.023 C ATOM 75 C LIG 1 -15.758 -2.246 -0.219 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -15.130 -2.318 2.220 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -12.019 0.567 0.276 0.00 0.00 +0.034 A ATOM 78 C LIG 1 -13.402 -2.900 0.465 0.00 0.00 +0.126 C ATOM 79 O LIG 1 -10.893 -3.777 0.039 0.00 0.00 -0.274 OA BRANCH 72 80 ATOM 80 C LIG 1 -11.973 3.083 0.357 0.00 0.00 +0.075 C BRANCH 80 81 ATOM 81 C LIG 1 -12.186 3.758 -0.982 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -13.294 4.598 -1.185 0.00 0.00 +0.007 A ATOM 83 C LIG 1 -13.506 5.203 -2.423 0.00 0.00 +0.038 A ATOM 84 C LIG 1 -12.608 4.976 -3.459 0.00 0.00 +0.123 A ATOM 85 F LIG 1 -12.818 5.553 -4.651 0.00 0.00 -0.205 F ATOM 86 C LIG 1 -11.503 4.151 -3.280 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -11.293 3.536 -2.044 0.00 0.00 +0.007 A ENDBRANCH 80 81 ENDBRANCH 72 80 ENDBRANCH 64 65 ENDBRANCH 57 64 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 21