REMARK Name = BDB013778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.613 0.442 0.819 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.405 -0.917 0.572 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.901 -1.412 0.459 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.014 -0.564 0.589 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.784 0.796 0.830 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.487 1.292 0.955 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.986 0.479 0.220 0.00 0.00 -0.307 N ATOM 8 H LIG 1 2.759 -0.231 -0.468 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.968 1.040 0.966 0.00 0.00 +0.244 C ATOM 10 O LIG 1 2.125 2.020 1.687 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 6.870 2.053 -2.180 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.091 1.260 -1.385 0.00 0.00 -0.287 N ATOM 13 C LIG 1 6.425 0.152 -0.506 0.00 0.00 +0.164 C ATOM 14 C LIG 1 5.432 0.262 0.654 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.282 1.130 0.123 0.00 0.00 +0.093 C ATOM 16 C LIG 1 4.660 1.496 -1.315 0.00 0.00 +0.131 C ATOM 17 O LIG 1 6.312 2.868 -2.935 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 6.240 -1.232 -1.171 0.00 0.00 +0.234 C ATOM 19 N LIG 1 6.866 -2.254 -0.480 0.00 0.00 -0.307 N ATOM 20 H LIG 1 7.591 -2.006 0.187 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.535 -1.423 -2.156 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 6.847 -3.639 -0.934 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.192 -3.991 -1.543 0.00 0.00 -0.024 A ATOM 24 C LIG 1 9.135 -4.782 -0.860 0.00 0.00 -0.042 A ATOM 25 C LIG 1 10.375 -5.048 -1.460 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.681 -4.537 -2.719 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.753 -3.754 -3.394 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.814 -5.427 0.467 0.00 0.00 +0.035 C ATOM 29 C LIG 1 7.655 -4.753 1.193 0.00 0.00 +0.007 C ATOM 30 C LIG 1 8.518 -3.483 -2.811 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.477 -4.562 0.238 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 8.425 2.162 -2.069 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 8.766 2.920 0.333 0.00 0.00 +0.230 C ATOM 34 N LIG 1 8.791 3.133 -1.027 0.00 0.00 -0.302 N ATOM 35 H LIG 1 8.655 4.095 -1.311 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 8.578 1.822 0.847 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 8.939 4.218 1.170 0.00 0.00 +0.137 C ATOM 38 C LIG 1 10.271 4.908 0.882 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 9.808 3.355 3.319 0.00 0.00 +0.101 C ATOM 40 N LIG 1 8.691 3.963 2.608 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 7.891 3.329 2.671 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 9.432 1.018 -2.422 0.00 0.00 -0.011 C ATOM 43 C LIG 1 10.752 1.675 -2.915 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.844 0.055 -1.304 0.00 0.00 +0.013 C ATOM 45 C LIG 1 8.870 0.198 -3.600 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 -3.409 -1.155 0.457 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 -4.516 -0.194 0.624 0.00 0.00 -0.292 N ATOM 48 C LIG 1 -4.827 0.527 -0.537 0.00 0.00 +0.237 C ATOM 49 O LIG 1 -4.109 0.446 -1.545 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -5.943 1.604 -0.590 0.00 0.00 +0.167 C ATOM 51 N LIG 1 -7.332 1.233 -0.216 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -8.127 0.350 -0.938 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -9.241 0.010 -0.510 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -8.029 2.093 0.748 0.00 0.00 +0.144 C ATOM 55 C LIG 1 -7.733 3.556 0.517 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -6.413 3.935 0.228 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -6.087 5.285 0.072 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -7.080 6.255 0.186 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -8.395 5.881 0.464 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.723 4.537 0.639 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -5.383 2.846 0.133 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 -7.644 -0.232 -2.302 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 -8.106 -1.633 -2.279 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -9.083 -1.747 -2.026 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -7.266 -2.683 -1.947 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -6.060 -2.540 -1.782 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -8.023 -4.022 -1.769 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -8.532 -4.121 -0.331 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -7.180 -5.195 -2.078 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -7.687 -6.048 -1.850 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -6.795 -5.238 -3.484 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 -8.247 0.515 -3.545 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -7.789 -0.198 -4.837 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -9.791 0.537 -3.536 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -7.757 1.971 -3.630 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 -5.431 -0.377 1.796 0.00 0.00 +0.085 C ATOM 77 C LIG 1 -6.364 -1.567 1.503 0.00 0.00 +0.029 C BRANCH 76 78 ATOM 78 C LIG 1 -4.736 -0.563 3.214 0.00 0.00 +0.069 C BRANCH 78 79 ATOM 79 C LIG 1 -3.814 0.577 3.647 0.00 0.00 -0.038 A ATOM 80 C LIG 1 -4.237 1.913 3.690 0.00 0.00 +0.004 A ATOM 81 C LIG 1 -3.368 2.925 4.109 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -2.074 2.612 4.519 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -1.650 1.286 4.521 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -2.515 0.277 4.093 0.00 0.00 +0.004 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -5.719 -0.879 4.354 0.00 0.00 -0.038 A ATOM 86 C LIG 1 -5.439 -1.938 5.236 0.00 0.00 +0.004 A ATOM 87 C LIG 1 -6.308 -2.241 6.287 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -7.462 -1.487 6.480 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -7.748 -0.428 5.622 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -6.883 -0.121 4.569 0.00 0.00 +0.004 A ENDBRANCH 78 85 ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 21