REMARK Name = BDB004267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.880 0.213 0.229 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.354 0.351 -1.222 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.097 0.376 -0.659 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.977 1.427 -1.346 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.354 1.479 -0.685 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.963 0.135 -0.714 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.173 -0.889 -0.016 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.790 -0.996 -0.666 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.472 0.808 0.705 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.341 0.181 -0.436 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.211 0.679 -1.416 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.590 0.762 -1.198 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.152 0.354 0.019 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.288 -0.148 1.001 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.907 -0.238 0.773 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.665 0.455 0.219 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.465 -0.839 -0.078 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.345 -1.793 1.113 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.884 -1.237 2.321 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.610 0.085 2.551 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.968 0.559 3.816 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.747 1.894 4.139 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.178 2.764 3.219 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.825 2.294 1.954 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.043 0.949 1.605 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.187 -1.466 -1.434 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.153 -2.391 -1.638 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.922 -2.933 -2.905 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.716 -2.555 -3.985 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.736 -1.626 -3.803 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.970 -1.086 -2.538 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.081 2.394 5.364 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.415 1.666 5.912 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.126 1.019 0.600 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 C LIG 1 5.693 0.323 1.481 0.00 0.00 +0.021 C ATOM 36 C LIG 1 4.650 -0.789 1.280 0.00 0.00 +0.023 C ATOM 37 C LIG 1 3.830 -0.663 -0.006 0.00 0.00 +0.085 C ATOM 38 N LIG 1 3.276 0.674 -0.252 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.327 1.698 -0.203 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.136 1.703 1.096 0.00 0.00 +0.023 C BRANCH 35 47 ATOM 41 C LIG 1 8.125 -0.694 -3.454 0.00 0.00 +0.154 C ATOM 42 N LIG 1 8.962 -0.640 -2.291 0.00 0.00 -0.295 N ATOM 43 C LIG 1 8.517 -0.411 -0.984 0.00 0.00 +0.070 A ATOM 44 C LIG 1 9.625 -0.449 -0.138 0.00 0.00 +0.071 A ATOM 45 C LIG 1 9.487 -0.260 1.219 0.00 0.00 +0.028 A ATOM 46 C LIG 1 8.195 -0.018 1.709 0.00 0.00 +0.006 A ATOM 47 C LIG 1 7.057 0.032 0.858 0.00 0.00 -0.042 A ATOM 48 N LIG 1 10.761 -0.697 -0.928 0.00 0.00 -0.280 N ATOM 49 C LIG 1 7.236 -0.174 -0.518 0.00 0.00 +0.032 A ATOM 50 C LIG 1 10.357 -0.825 -2.276 0.00 0.00 +0.331 A ATOM 51 O LIG 1 11.084 -1.034 -3.235 0.00 0.00 -0.246 OA BRANCH 48 52 ATOM 52 C LIG 1 12.135 -0.813 -0.495 0.00 0.00 +0.179 C ATOM 53 C LIG 1 12.358 -1.903 0.561 0.00 0.00 +0.242 C ATOM 54 O LIG 1 11.622 -2.872 0.731 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.505 -1.777 1.313 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.656 -2.499 2.005 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.381 -0.721 1.350 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.306 -0.693 2.157 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.175 0.363 0.320 0.00 0.00 +0.099 C ATOM 60 C LIG 1 12.704 0.526 -0.024 0.00 0.00 +0.044 C ENDBRANCH 48 52 ENDBRANCH 35 47 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8