REMARK Name = BDB015281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.458 0.281 -0.850 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.602 0.674 -1.884 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.686 1.138 -1.596 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.128 1.232 -0.271 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.279 0.807 0.761 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.010 0.337 0.476 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.460 -1.029 -0.379 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.854 -1.571 0.227 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.867 -0.068 -1.183 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -3.386 0.493 -2.143 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -9.791 0.525 0.163 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -9.500 -0.257 -0.965 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -9.937 -1.658 -0.929 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -9.031 -2.461 0.018 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -7.561 -2.093 -0.146 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -7.174 -0.967 -0.905 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -5.814 -0.632 -1.019 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -4.832 -1.369 -0.354 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -5.223 -2.473 0.410 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -6.573 -2.837 0.506 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -8.206 -0.109 -1.615 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -10.332 0.032 1.160 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -11.473 -1.774 -0.737 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -11.940 -3.005 -0.325 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -11.307 -3.648 0.117 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -12.247 -0.874 -1.076 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -13.360 -3.242 -0.108 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -13.699 -4.716 -0.268 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -14.591 -5.365 0.607 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -14.892 -6.721 0.406 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -14.351 -7.418 -0.669 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -13.500 -6.771 -1.553 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -15.212 -4.649 1.782 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -15.180 -3.128 1.635 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -13.184 -5.430 -1.362 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -13.777 -2.667 1.256 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -9.612 2.066 0.019 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -9.011 2.763 1.278 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -9.930 2.764 2.510 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -7.682 2.078 1.662 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -8.709 4.239 0.934 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -11.387 2.527 -1.643 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -10.948 2.549 -0.331 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -11.681 2.443 0.363 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -10.624 2.401 -2.599 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -12.922 2.674 -1.771 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -13.323 2.582 -3.244 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 -14.771 4.062 -0.964 0.00 0.00 +0.101 C ATOM 49 N LIG 1 -13.328 3.944 -1.132 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -12.974 4.718 -1.695 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 2.480 1.827 0.046 0.00 0.00 +0.044 C BRANCH 51 52 ATOM 52 C LIG 1 3.561 0.778 0.289 0.00 0.00 +0.100 C BRANCH 52 53 ATOM 53 C LIG 1 4.884 1.432 0.643 0.00 0.00 +0.214 C ATOM 54 N LIG 1 5.866 0.534 0.997 0.00 0.00 -0.311 N ATOM 55 H LIG 1 5.684 -0.457 0.904 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 5.078 2.638 0.612 0.00 0.00 -0.276 OA BRANCH 54 57 ATOM 57 C LIG 1 7.180 0.985 1.428 0.00 0.00 +0.092 C ATOM 58 C LIG 1 8.104 1.477 0.304 0.00 0.00 +0.131 C ATOM 59 N LIG 1 9.444 1.324 0.863 0.00 0.00 -0.287 N ATOM 60 C LIG 1 10.466 2.166 0.473 0.00 0.00 +0.237 C ATOM 61 O LIG 1 10.337 2.881 -0.527 0.00 0.00 -0.274 OA ATOM 62 C LIG 1 9.450 0.312 1.936 0.00 0.00 +0.164 C ATOM 63 C LIG 1 7.988 -0.142 2.066 0.00 0.00 +0.055 C BRANCH 62 64 ATOM 64 C LIG 1 10.284 -0.943 1.618 0.00 0.00 +0.234 C ATOM 65 N LIG 1 10.520 -1.164 0.282 0.00 0.00 -0.307 N ATOM 66 H LIG 1 10.403 -0.391 -0.366 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 10.586 -1.748 2.497 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 11.239 -2.339 -0.170 0.00 0.00 +0.103 C ATOM 69 C LIG 1 10.932 -2.684 -1.614 0.00 0.00 -0.024 A ATOM 70 C LIG 1 11.890 -3.351 -2.404 0.00 0.00 -0.042 A ATOM 71 C LIG 1 11.580 -3.696 -3.730 0.00 0.00 +0.004 A ATOM 72 C LIG 1 10.331 -3.409 -4.271 0.00 0.00 +0.000 A ATOM 73 C LIG 1 9.370 -2.773 -3.489 0.00 0.00 +0.000 A ATOM 74 C LIG 1 13.270 -3.679 -1.889 0.00 0.00 +0.035 C ATOM 75 C LIG 1 13.472 -3.417 -0.393 0.00 0.00 +0.007 C ATOM 76 C LIG 1 9.664 -2.424 -2.170 0.00 0.00 +0.006 A ATOM 77 C LIG 1 12.743 -2.164 0.055 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 62 64 BRANCH 60 78 ATOM 78 C LIG 1 11.791 2.199 1.287 0.00 0.00 +0.164 C BRANCH 78 79 ATOM 79 N LIG 1 12.845 2.301 0.271 0.00 0.00 -0.302 N ATOM 80 H LIG 1 12.650 2.901 -0.530 0.00 0.00 +0.150 HD ATOM 81 C LIG 1 14.010 1.574 0.316 0.00 0.00 +0.230 C ATOM 82 O LIG 1 14.237 0.745 1.192 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C LIG 1 15.002 1.899 -0.821 0.00 0.00 +0.137 C ATOM 84 C LIG 1 14.560 1.175 -2.086 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N LIG 1 16.364 1.453 -0.465 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 16.280 0.527 -0.030 0.00 0.00 +0.122 HD ATOM 87 C LIG 1 16.994 2.354 0.497 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 78 79 BRANCH 78 88 ATOM 88 C LIG 1 11.869 3.379 2.319 0.00 0.00 -0.011 C ATOM 89 C LIG 1 11.679 4.758 1.646 0.00 0.00 +0.013 C ATOM 90 C LIG 1 13.242 3.378 3.026 0.00 0.00 +0.013 C ATOM 91 C LIG 1 10.797 3.240 3.415 0.00 0.00 +0.013 C ENDBRANCH 78 88 ENDBRANCH 60 78 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 20