REMARK Name = BDB043655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.143 1.685 -1.083 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.038 1.058 -1.707 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.607 1.662 -2.291 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.629 -0.095 -1.236 0.00 0.00 +0.230 C ATOM 5 O LIG 1 1.147 -0.787 -0.339 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.910 -0.495 -1.974 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 N LIG 1 3.796 -1.177 -1.047 0.00 0.00 -0.305 N ATOM 8 H LIG 1 3.419 -2.023 -0.633 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.657 -0.427 -0.263 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.776 0.786 -0.420 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.391 -1.238 0.837 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.158 -0.365 1.724 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.843 -0.237 2.675 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.270 0.356 1.414 0.00 0.00 +0.401 C ATOM 15 O LIG 1 7.826 1.051 2.254 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.658 0.199 0.129 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 8.775 0.947 -0.410 0.00 0.00 +0.107 C ATOM 18 C LIG 1 8.517 2.456 -0.351 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.850 0.518 -1.884 0.00 0.00 +0.055 C ATOM 20 C LIG 1 10.087 0.560 0.280 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 6.188 -2.421 0.254 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 6.656 -3.391 1.316 0.00 0.00 -0.045 A ATOM 23 C LIG 1 7.929 -3.259 1.887 0.00 0.00 +0.004 A ATOM 24 C LIG 1 8.353 -4.143 2.880 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.510 -5.166 3.310 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.243 -5.307 2.749 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.815 -4.422 1.758 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.343 0.688 -1.023 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -1.363 -0.023 0.219 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -0.495 -0.484 0.274 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -2.696 1.369 -1.219 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 -4.444 -0.282 -0.860 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -4.538 0.174 0.040 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.676 0.372 -1.796 0.00 0.00 +0.216 C ATOM 35 O LIG 1 -3.739 0.148 -3.003 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.547 -1.138 -1.278 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 -6.813 -0.271 -1.480 0.00 0.00 +0.234 C ATOM 38 N LIG 1 -7.771 -0.854 -2.282 0.00 0.00 -0.310 N ATOM 39 H LIG 1 -7.612 -1.781 -2.652 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -6.968 0.818 -0.931 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 -9.062 -0.244 -2.504 0.00 0.00 +0.141 C BRANCH 41 42 ATOM 42 C LIG 1 -10.104 -0.868 -1.624 0.00 0.00 -0.012 A ATOM 43 C LIG 1 -10.986 -1.826 -2.113 0.00 0.00 +0.115 A ATOM 44 N LIG 1 -11.934 -2.437 -1.367 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 -12.011 -2.076 -0.067 0.00 0.00 +0.111 A ATOM 46 C LIG 1 -11.180 -1.137 0.520 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -10.212 -0.527 -0.272 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -5.818 -2.297 -0.283 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -4.636 -3.275 -0.286 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 -6.625 -2.907 2.074 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -6.139 -1.801 1.145 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 36 48 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.284 2.315 0.263 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -0.735 3.258 0.935 0.00 0.00 -0.009 C ATOM 54 C LIG 1 -1.090 4.450 0.024 0.00 0.00 +0.003 C ATOM 55 C LIG 1 -1.590 5.649 0.821 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -0.527 6.172 1.788 0.00 0.00 +0.000 C ATOM 57 C LIG 1 0.452 5.093 2.253 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -0.213 3.723 2.316 0.00 0.00 +0.003 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21