REMARK Name = BDB004262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.436 0.013 -0.794 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.485 -0.749 0.168 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.688 0.143 -0.349 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.449 -0.477 -1.536 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.843 0.137 -1.648 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.610 -0.182 -0.438 0.00 0.00 -0.315 N ATOM 7 C LIG 1 -2.888 -0.167 0.841 0.00 0.00 +0.107 C ATOM 8 C LIG 1 -1.624 0.685 0.740 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.409 1.176 -0.751 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.936 0.254 -0.448 0.00 0.00 +0.121 A ATOM 11 N LIG 1 -5.362 1.043 -1.459 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 -6.652 1.451 -1.469 0.00 0.00 +0.117 A ATOM 13 C LIG 1 -7.596 1.113 -0.508 0.00 0.00 -0.021 A ATOM 14 C LIG 1 -7.157 0.278 0.517 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -5.830 -0.154 0.543 0.00 0.00 +0.044 A BRANCH 13 16 ATOM 16 C LIG 1 -9.029 1.601 -0.631 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -9.954 0.593 -1.366 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.389 1.134 -1.322 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.894 1.379 -0.008 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.044 2.034 0.841 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.646 2.558 1.989 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.877 3.260 2.908 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.519 3.447 2.697 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.917 2.909 1.557 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.666 2.164 0.627 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.843 -0.873 -0.948 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.074 -1.746 -1.740 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.925 -3.092 -1.395 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.542 -3.590 -0.253 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.304 -2.742 0.545 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.451 -1.395 0.203 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.426 3.797 4.035 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.374 3.586 4.047 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.824 0.398 -0.283 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.622 -2.834 -0.862 0.00 0.00 -0.327 N ATOM 36 C LIG 1 4.904 -2.292 -2.036 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.331 -0.873 -1.774 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.841 -0.644 -0.401 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 3.569 -1.897 0.305 0.00 0.00 +0.103 C ATOM 40 C LIG 1 4.811 -2.824 0.382 0.00 0.00 +0.120 C BRANCH 35 47 ATOM 41 N LIG 1 10.615 0.304 0.273 0.00 0.00 -0.282 N ATOM 42 C LIG 1 10.853 -0.770 -0.574 0.00 0.00 +0.248 C ATOM 43 O LIG 1 11.907 -1.128 -1.062 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 9.565 -1.444 -0.775 0.00 0.00 +0.042 A ATOM 45 C LIG 1 8.616 -0.808 0.018 0.00 0.00 -0.016 A ATOM 46 C LIG 1 7.300 -1.243 0.023 0.00 0.00 +0.029 A ATOM 47 C LIG 1 6.937 -2.337 -0.781 0.00 0.00 +0.030 A ATOM 48 C LIG 1 7.930 -2.957 -1.581 0.00 0.00 +0.024 A ATOM 49 C LIG 1 9.257 -2.519 -1.582 0.00 0.00 +0.015 A ATOM 50 C LIG 1 9.252 0.298 0.787 0.00 0.00 +0.144 C BRANCH 41 57 ATOM 51 O LIG 1 15.470 2.018 2.228 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.366 1.716 1.783 0.00 0.00 +0.219 C ATOM 53 N LIG 1 13.638 0.692 2.333 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.080 0.191 3.092 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.349 0.314 2.035 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.778 -0.533 2.721 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 11.661 1.099 0.907 0.00 0.00 +0.163 C ATOM 58 C LIG 1 12.694 1.649 -0.076 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.701 2.503 0.678 0.00 0.00 +0.098 C ENDBRANCH 41 57 ENDBRANCH 35 47 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8