REMARK Name = BDB043651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.115 -0.699 3.496 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.716 0.465 3.439 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.859 0.774 4.349 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.076 -1.487 2.145 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 1.309 -1.485 1.650 0.00 0.00 -0.310 N ATOM 6 H LIG 1 2.020 -1.759 2.317 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 1.716 -0.680 0.606 0.00 0.00 +0.214 C ATOM 8 O LIG 1 0.958 -0.095 -0.159 0.00 0.00 -0.276 OA BRANCH 7 9 ATOM 9 C LIG 1 3.223 -0.630 0.472 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 C LIG 1 3.658 0.314 -0.641 0.00 0.00 +0.085 C BRANCH 10 11 ATOM 11 C LIG 1 5.161 0.286 -0.845 0.00 0.00 +0.154 C ATOM 12 O LIG 1 5.903 -0.363 -0.103 0.00 0.00 -0.295 OA BRANCH 11 13 ATOM 13 C LIG 1 5.709 1.114 -2.021 0.00 0.00 +0.147 C BRANCH 13 14 ATOM 14 N LIG 1 7.138 1.314 -1.815 0.00 0.00 -0.271 N ATOM 15 H LIG 1 7.695 0.482 -1.655 0.00 0.00 +0.153 HD ATOM 16 C LIG 1 7.618 2.410 -1.165 0.00 0.00 +0.401 C ATOM 17 O LIG 1 6.977 3.424 -0.941 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 8.900 2.177 -0.808 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 9.658 3.166 -0.065 0.00 0.00 +0.107 C ATOM 20 C LIG 1 11.039 2.525 0.144 0.00 0.00 +0.055 C ATOM 21 C LIG 1 9.833 4.457 -0.872 0.00 0.00 +0.055 C ATOM 22 C LIG 1 9.032 3.430 1.309 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 5.405 0.469 -3.382 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 5.970 -0.920 -3.581 0.00 0.00 -0.045 A ATOM 25 C LIG 1 5.199 -2.054 -3.291 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.730 -3.334 -3.460 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.035 -3.493 -3.925 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.810 -2.372 -4.222 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.280 -1.092 -4.053 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 30 ATOM 30 C LIG 1 -0.544 -2.946 2.354 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -0.624 -3.870 1.115 0.00 0.00 -0.015 C ATOM 32 C LIG 1 0.744 -4.332 0.610 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -1.440 -3.286 -0.035 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 4 BRANCH 1 34 ATOM 34 C LIG 1 -1.481 -0.338 4.110 0.00 0.00 +0.046 C BRANCH 34 35 ATOM 35 C LIG 1 -2.535 0.572 3.424 0.00 0.00 +0.080 C BRANCH 35 38 ATOM 36 N LIG 1 -4.705 0.361 2.314 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -4.880 1.304 2.644 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -3.471 -0.217 2.505 0.00 0.00 +0.217 C ATOM 39 O LIG 1 -3.172 -1.298 2.013 0.00 0.00 -0.275 OA BRANCH 36 40 ATOM 40 C LIG 1 -5.710 -0.197 1.412 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 C LIG 1 -6.185 1.010 0.572 0.00 0.00 +0.234 C ATOM 42 N LIG 1 -6.512 0.724 -0.734 0.00 0.00 -0.310 N ATOM 43 H LIG 1 -6.618 -0.246 -1.011 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -6.277 2.143 1.047 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 -7.119 1.730 -1.574 0.00 0.00 +0.144 C BRANCH 45 46 ATOM 46 C LIG 1 -7.295 1.254 -2.978 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -8.245 0.326 -3.364 0.00 0.00 +0.124 A ATOM 48 N LIG 1 -8.361 -0.124 -4.620 0.00 0.00 -0.218 NA ATOM 49 C LIG 1 -7.509 0.377 -5.533 0.00 0.00 +0.128 A ATOM 50 C LIG 1 -7.629 -0.110 -6.942 0.00 0.00 +0.088 C ATOM 51 N LIG 1 -6.557 1.286 -5.269 0.00 0.00 -0.240 NA ATOM 52 C LIG 1 -6.464 1.693 -3.989 0.00 0.00 +0.121 A BRANCH 47 53 ATOM 53 N LIG 1 -9.115 -0.262 -2.445 0.00 0.00 -0.343 N ATOM 54 H LIG 1 -9.715 -0.892 -2.976 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -9.664 0.432 -1.949 0.00 0.00 +0.144 HD ENDBRANCH 47 53 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 C LIG 1 -6.890 -0.859 2.180 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -7.937 -1.421 1.204 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 -6.125 -1.549 4.535 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -6.425 -2.007 3.112 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 40 56 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 60 ATOM 60 C LIG 1 -2.144 1.944 2.818 0.00 0.00 -0.005 C ATOM 61 C LIG 1 -1.439 2.860 3.820 0.00 0.00 +0.008 C ATOM 62 C LIG 1 -1.390 1.883 1.490 0.00 0.00 +0.008 C ENDBRANCH 35 60 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 25