REMARK Name = BDB004320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.850 0.012 -0.291 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.449 -0.979 -1.293 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.194 -1.709 -0.822 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.001 -0.755 -0.613 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.476 0.674 -0.293 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.798 0.690 0.474 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.012 1.207 1.308 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.947 1.008 0.277 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.491 0.456 -0.929 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.142 0.135 -1.113 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.188 0.342 -0.110 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.659 0.886 1.099 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.431 1.320 0.486 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -9.207 0.121 1.097 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.700 0.468 1.121 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -11.255 0.787 -0.157 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.523 1.662 -0.912 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.211 2.243 -1.980 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.565 3.165 -2.794 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.246 3.520 -2.551 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.557 2.928 -1.492 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.173 1.957 -0.680 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.914 -1.260 0.507 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.035 -2.117 1.195 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.718 -3.381 0.693 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.275 -3.814 -0.506 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.144 -2.980 -1.203 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.459 -1.713 -0.703 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.202 3.757 -3.843 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.106 3.403 -3.894 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -5.602 1.928 3.552 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -6.517 1.696 2.488 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 0.926 -1.336 0.479 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.173 -0.577 0.668 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.161 -0.812 -0.414 0.00 0.00 +0.103 C ATOM 36 C LIG 1 4.276 -1.829 -0.077 0.00 0.00 +0.120 C ATOM 37 N LIG 1 5.032 -1.441 1.129 0.00 0.00 -0.323 N ATOM 38 C LIG 1 4.278 -0.609 2.097 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.763 -0.895 1.995 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 6.381 -1.065 1.017 0.00 0.00 +0.090 A ATOM 41 C LIG 1 7.305 -1.328 2.057 0.00 0.00 +0.145 A ATOM 42 C LIG 1 8.639 -0.940 1.925 0.00 0.00 +0.080 A ATOM 43 C LIG 1 9.027 -0.308 0.753 0.00 0.00 +0.129 A ATOM 44 N LIG 1 8.187 -0.026 -0.275 0.00 0.00 -0.248 NA ATOM 45 C LIG 1 6.899 -0.409 -0.107 0.00 0.00 +0.138 A BRANCH 43 46 ATOM 46 C LIG 1 10.458 0.098 0.568 0.00 0.00 +0.263 C ATOM 47 N LIG 1 10.735 0.679 -0.648 0.00 0.00 -0.299 N ATOM 48 H LIG 1 9.933 0.901 -1.240 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 11.300 -0.078 1.442 0.00 0.00 -0.269 OA BRANCH 47 50 ATOM 50 C LIG 1 12.033 1.244 -0.970 0.00 0.00 +0.160 C ATOM 51 C LIG 1 11.904 2.155 -2.196 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.832 2.609 -2.591 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 13.079 2.467 -2.839 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.988 3.064 -3.650 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 14.266 1.785 -2.746 0.00 0.00 +0.219 C ATOM 56 O LIG 1 15.176 1.990 -3.545 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 14.400 0.810 -1.600 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.066 0.160 -1.267 0.00 0.00 +0.041 C ENDBRANCH 47 50 ENDBRANCH 43 46 BRANCH 41 59 ATOM 59 O LIG 1 6.812 -1.986 3.161 0.00 0.00 -0.493 OA ATOM 60 C LIG 1 7.747 -2.452 4.125 0.00 0.00 +0.277 C ENDBRANCH 41 59 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 11