REMARK Name = BDB004339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.258 1.389 1.262 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.560 0.957 -0.017 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.917 0.903 0.402 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.841 1.389 -0.720 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.314 1.267 -0.331 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.614 -0.128 0.049 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.807 -0.591 1.192 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.321 -0.508 0.847 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.043 1.799 1.533 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.242 2.365 1.822 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.995 -0.409 0.082 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.669 -0.873 1.218 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.045 -1.149 1.199 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.807 -0.970 0.037 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.141 -0.522 -1.109 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.764 -0.260 -1.084 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.310 -1.252 0.071 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.196 -0.043 0.474 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.331 0.894 -0.730 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.985 0.267 -1.840 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.627 -1.031 -2.093 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.124 -1.565 -3.283 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -10.832 -2.882 -3.621 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.051 -3.674 -2.790 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.555 -3.144 -1.599 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.845 -1.817 -1.235 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.803 0.629 1.780 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.343 0.147 2.985 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.989 0.719 4.209 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.086 1.778 4.247 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.538 2.265 3.063 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.892 1.695 1.837 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.306 -3.440 -4.773 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.793 -2.758 -5.267 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.640 2.018 1.066 0.00 0.00 +0.090 C BRANCH 35 45 ATOM 36 C LIG 1 9.649 -0.692 0.904 0.00 0.00 +0.129 A ATOM 37 N LIG 1 9.250 0.357 0.143 0.00 0.00 -0.207 NA ATOM 38 C LIG 1 8.130 0.995 0.548 0.00 0.00 +0.237 A ATOM 39 O LIG 1 7.807 2.059 -0.263 0.00 0.00 -0.473 OA ATOM 40 C LIG 1 7.006 3.015 0.431 0.00 0.00 +0.254 C ATOM 41 C LIG 1 5.761 2.370 1.048 0.00 0.00 +0.125 C ATOM 42 N LIG 1 6.162 1.317 2.018 0.00 0.00 -0.317 N ATOM 43 C LIG 1 5.014 0.564 2.566 0.00 0.00 +0.121 C ATOM 44 C LIG 1 4.082 0.048 1.440 0.00 0.00 +0.103 C ATOM 45 N LIG 1 3.615 1.082 0.481 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 4.811 1.792 -0.043 0.00 0.00 +0.110 C ATOM 47 C LIG 1 7.330 0.622 1.656 0.00 0.00 +0.093 A ATOM 48 C LIG 1 7.822 -0.447 2.417 0.00 0.00 +0.031 A ATOM 49 C LIG 1 8.987 -1.116 2.043 0.00 0.00 +0.035 A BRANCH 36 52 ATOM 50 N LIG 1 11.485 -0.843 -0.665 0.00 0.00 -0.299 N ATOM 51 H LIG 1 11.097 0.057 -0.947 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 10.902 -1.382 0.466 0.00 0.00 +0.263 C ATOM 53 O LIG 1 11.367 -2.331 1.083 0.00 0.00 -0.269 OA BRANCH 50 60 ATOM 54 O LIG 1 12.637 -1.947 -5.183 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 12.732 -1.783 -3.968 0.00 0.00 +0.219 C ATOM 56 N LIG 1 13.308 -0.647 -3.458 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.586 0.041 -4.144 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.292 -0.216 -2.154 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.535 0.961 -1.893 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.821 -1.220 -1.096 0.00 0.00 +0.160 C ATOM 61 C LIG 1 12.907 -2.648 -1.638 0.00 0.00 +0.041 C ATOM 62 C LIG 1 12.175 -2.762 -2.966 0.00 0.00 +0.098 C ENDBRANCH 50 60 ENDBRANCH 36 52 ENDBRANCH 35 45 ENDBRANCH 1 35 TORSDOF 8