REMARK Name = BDB060448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.524 -1.291 0.713 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.688 -1.480 -0.555 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.516 -0.179 -1.346 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 0.803 -0.435 -2.678 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 0.517 0.839 -3.485 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 1.742 1.698 -3.801 0.00 0.00 +0.096 C BRANCH 6 8 ATOM 7 O LIG 1 2.520 0.040 -5.384 0.00 0.00 -0.276 OA ATOM 8 C LIG 1 2.781 0.979 -4.639 0.00 0.00 +0.213 C ATOM 9 N LIG 1 4.047 1.509 -4.510 0.00 0.00 -0.314 N ATOM 10 H LIG 1 4.236 2.055 -3.678 0.00 0.00 +0.149 HD BRANCH 9 11 ATOM 11 C LIG 1 5.191 0.803 -5.065 0.00 0.00 +0.123 C BRANCH 11 12 ATOM 12 C LIG 1 5.597 -0.396 -4.187 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 5.965 0.080 -2.843 0.00 0.00 -0.342 N ATOM 14 H LIG 1 6.726 0.769 -2.887 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 6.238 -0.870 -1.851 0.00 0.00 +0.040 A ATOM 16 C LIG 1 7.176 -0.619 -0.855 0.00 0.00 +0.070 A ATOM 17 C LIG 1 8.106 0.501 -0.695 0.00 0.00 +0.256 C ATOM 18 N LIG 1 8.801 0.285 0.465 0.00 0.00 -0.222 N ATOM 19 C LIG 1 8.472 -0.921 1.021 0.00 0.00 +0.255 C ATOM 20 O LIG 1 8.952 -1.475 1.991 0.00 0.00 -0.270 OA ATOM 21 O LIG 1 8.220 1.417 -1.490 0.00 0.00 -0.269 OA ATOM 22 C LIG 1 7.410 -1.490 0.196 0.00 0.00 +0.051 A ATOM 23 C LIG 1 6.717 -2.674 0.337 0.00 0.00 +0.014 A ATOM 24 C LIG 1 5.748 -2.952 -0.626 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.505 -2.057 -1.693 0.00 0.00 +0.024 A BRANCH 18 26 ATOM 26 C LIG 1 9.929 1.109 0.871 0.00 0.00 +0.171 C ATOM 27 C LIG 1 11.231 0.450 0.404 0.00 0.00 +0.240 C ATOM 28 O LIG 1 11.297 -0.351 -0.527 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 12.374 0.863 1.052 0.00 0.00 -0.255 N ATOM 30 H LIG 1 13.239 0.447 0.734 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 12.473 1.685 2.147 0.00 0.00 +0.219 C ATOM 32 O LIG 1 13.564 1.946 2.646 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 11.185 2.297 2.654 0.00 0.00 +0.098 C ATOM 34 C LIG 1 9.993 1.396 2.368 0.00 0.00 +0.041 C ENDBRANCH 18 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.798 -0.510 1.817 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 1.574 -1.332 3.091 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 0.585 -2.497 2.944 0.00 0.00 +0.009 C BRANCH 37 38 ATOM 38 C LIG 1 -0.877 -2.072 2.772 0.00 0.00 +0.096 C BRANCH 38 39 ATOM 39 C LIG 1 -1.480 -1.454 4.027 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -2.724 -0.858 3.893 0.00 0.00 -0.298 N ATOM 41 C LIG 1 -3.538 -0.874 2.672 0.00 0.00 +0.126 C ATOM 42 C LIG 1 -5.038 -0.666 2.950 0.00 0.00 +0.127 C ATOM 43 N LIG 1 -5.302 0.537 3.751 0.00 0.00 -0.294 N ATOM 44 C LIG 1 -6.430 1.341 3.640 0.00 0.00 +0.249 C ATOM 45 O LIG 1 -6.494 2.470 4.122 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -4.227 0.986 4.638 0.00 0.00 +0.127 C ATOM 47 C LIG 1 -3.288 -0.153 5.050 0.00 0.00 +0.126 C ATOM 48 O LIG 1 -0.895 -1.493 5.110 0.00 0.00 -0.276 OA BRANCH 44 49 ATOM 49 C LIG 1 -7.608 0.852 2.900 0.00 0.00 +0.072 A ATOM 50 C LIG 1 -8.234 -0.341 3.247 0.00 0.00 +0.135 A ATOM 51 F LIG 1 -7.762 -1.109 4.239 0.00 0.00 -0.205 F ATOM 52 C LIG 1 -9.380 -0.755 2.576 0.00 0.00 +0.039 A ATOM 53 C LIG 1 -9.921 0.039 1.562 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -9.318 1.256 1.215 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -8.154 1.656 1.893 0.00 0.00 +0.020 A BRANCH 54 56 ATOM 56 C LIG 1 -9.892 2.128 0.121 0.00 0.00 +0.093 C BRANCH 56 57 ATOM 57 C LIG 1 -9.331 1.766 -1.249 0.00 0.00 +0.074 A ATOM 58 C LIG 1 -10.097 0.888 -2.173 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -9.489 0.560 -3.385 0.00 0.00 +0.050 A ATOM 60 C LIG 1 -10.134 -0.270 -4.310 0.00 0.00 +0.014 A ATOM 61 C LIG 1 -11.401 -0.777 -4.022 0.00 0.00 +0.001 A ATOM 62 C LIG 1 -12.019 -0.449 -2.817 0.00 0.00 +0.001 A ATOM 63 C LIG 1 -8.157 1.105 -3.694 0.00 0.00 +0.272 A ATOM 64 O LIG 1 -7.580 0.830 -4.739 0.00 0.00 -0.266 OA ATOM 65 N LIG 1 -7.608 1.931 -2.746 0.00 0.00 -0.242 N ATOM 66 H LIG 1 -6.691 2.319 -2.943 0.00 0.00 +0.192 HD ATOM 67 C LIG 1 -11.373 0.381 -1.894 0.00 0.00 +0.010 A ATOM 68 N LIG 1 -8.159 2.250 -1.546 0.00 0.00 -0.175 NA ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 44 49 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 19