REMARK Name = BDB042368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.005 -0.470 0.167 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.179 -0.460 1.556 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.818 0.615 2.184 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.280 1.706 1.435 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.065 1.714 0.050 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.426 0.642 -0.575 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.052 2.827 2.086 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.470 2.548 2.067 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -3.811 1.807 2.663 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.275 2.938 1.011 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.898 3.687 0.115 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.683 2.314 1.064 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -6.327 2.594 2.321 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -7.199 3.726 2.220 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -8.342 3.480 1.208 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.993 2.599 0.059 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.538 2.729 -0.160 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -8.484 1.226 0.315 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.333 0.134 -0.804 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.459 -0.873 -0.777 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.209 -1.893 -1.822 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -7.832 -2.593 -1.718 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -7.657 -3.600 -2.855 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -6.732 -1.614 -1.773 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -6.731 -1.178 -2.695 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.934 -0.562 -0.763 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.662 -1.460 0.571 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.601 -2.667 0.603 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.976 -2.522 0.613 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.828 -1.459 0.425 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.105 -1.834 0.589 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.144 -0.959 0.455 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.102 -1.262 0.572 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -14.968 0.360 0.114 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -13.548 0.803 -0.090 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.922 1.118 -0.034 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.262 -3.286 0.931 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.130 -4.036 -0.080 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.804 -3.469 2.352 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.553 -0.098 0.053 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.786 -3.740 0.838 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.095 -3.798 0.669 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -13.326 2.229 -0.522 0.00 0.00 +0.077 C BRANCH 43 44 ATOM 44 C LIG 1 -13.609 3.243 0.573 0.00 0.00 -0.025 A ATOM 45 C LIG 1 -14.665 4.179 0.490 0.00 0.00 +0.058 A ATOM 46 C LIG 1 -14.892 5.072 1.547 0.00 0.00 +0.057 A ATOM 47 C LIG 1 -14.073 5.040 2.668 0.00 0.00 +0.125 A ATOM 48 F LIG 1 -14.296 5.899 3.671 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -13.021 4.140 2.762 0.00 0.00 +0.039 A ATOM 50 C LIG 1 -12.790 3.242 1.721 0.00 0.00 +0.008 A BRANCH 45 51 ATOM 51 C LIG 1 -15.515 4.279 -0.664 0.00 0.00 +0.100 C ATOM 52 N LIG 1 -16.180 4.410 -1.607 0.00 0.00 -0.191 NA ENDBRANCH 45 51 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 0.595 -1.661 -0.533 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 2.623 -1.066 -1.793 0.00 0.00 +0.243 C ATOM 55 N LIG 1 2.035 -1.592 -0.658 0.00 0.00 -0.309 N ATOM 56 H LIG 1 2.584 -2.150 -0.019 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 1.982 -0.453 -2.644 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 6.363 -0.488 -1.284 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 4.959 -0.597 -0.859 0.00 0.00 +0.125 C ATOM 60 C LIG 1 4.132 -1.357 -1.932 0.00 0.00 +0.217 C ATOM 61 O LIG 1 4.589 -1.123 -3.276 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 5.173 0.173 -3.413 0.00 0.00 +0.176 C ATOM 63 C LIG 1 6.435 0.297 -2.534 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 7.295 -0.014 -0.250 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 7.668 -5.013 -1.371 0.00 0.00 +0.025 C ATOM 66 C LIG 1 7.637 -3.575 -0.856 0.00 0.00 +0.065 C ATOM 67 N LIG 1 7.886 -3.564 0.593 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 7.224 -4.163 1.078 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 7.763 -2.183 1.095 0.00 0.00 +0.101 C ATOM 70 C LIG 1 8.388 -1.053 0.203 0.00 0.00 +0.085 C ATOM 71 N LIG 1 9.277 -1.618 -0.840 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 8.643 -2.680 -1.636 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 9.986 -0.640 -1.669 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 11.050 0.114 -0.854 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.235 -0.567 -0.592 0.00 0.00 -0.268 N ATOM 76 C LIG 1 13.327 -0.088 0.094 0.00 0.00 +0.057 A ATOM 77 C LIG 1 14.308 -0.996 0.159 0.00 0.00 +0.048 A ATOM 78 N LIG 1 15.492 -0.732 0.785 0.00 0.00 -0.324 N ATOM 79 H LIG 1 16.229 -1.425 0.823 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 15.758 0.472 1.396 0.00 0.00 +0.253 A ATOM 81 C LIG 1 14.662 1.501 1.341 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.829 0.690 1.949 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 13.958 -2.287 -0.520 0.00 0.00 +0.023 C ATOM 84 C LIG 1 14.873 -2.563 -1.718 0.00 0.00 +0.019 C ATOM 85 C LIG 1 13.976 -3.470 0.452 0.00 0.00 +0.019 C ATOM 86 C LIG 1 13.507 1.196 0.713 0.00 0.00 +0.034 A ATOM 87 C LIG 1 12.508 -1.971 -0.985 0.00 0.00 +0.126 C ATOM 88 O LIG 1 10.822 1.273 -0.492 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 14.914 2.810 2.040 0.00 0.00 +0.077 C BRANCH 89 90 ATOM 90 C LIG 1 15.912 3.702 1.322 0.00 0.00 -0.025 A ATOM 91 C LIG 1 17.167 4.041 1.873 0.00 0.00 +0.058 A ATOM 92 C LIG 1 18.052 4.852 1.149 0.00 0.00 +0.057 A ATOM 93 C LIG 1 17.691 5.330 -0.104 0.00 0.00 +0.125 A ATOM 94 F LIG 1 18.544 6.105 -0.784 0.00 0.00 -0.205 F ATOM 95 C LIG 1 16.457 5.018 -0.657 0.00 0.00 +0.039 A ATOM 96 C LIG 1 15.570 4.208 0.051 0.00 0.00 +0.008 A BRANCH 91 97 ATOM 97 C LIG 1 17.582 3.602 3.178 0.00 0.00 +0.100 C ATOM 98 N LIG 1 17.932 3.299 4.243 0.00 0.00 -0.191 NA ENDBRANCH 91 97 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 20