REMARK Name = BDB044460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.241 2.035 0.521 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.062 2.276 1.489 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.647 0.907 -0.009 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.920 0.477 -1.130 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.332 0.182 0.931 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.240 -0.587 0.085 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -0.803 -1.208 -0.588 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.573 -0.736 0.389 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.121 -0.115 1.302 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.328 -1.750 -0.492 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.675 -1.911 0.037 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.049 -1.173 0.623 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.445 -3.000 -0.200 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.103 -3.957 -0.875 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.634 -2.844 0.424 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.655 -3.872 0.337 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.830 -3.329 1.165 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.177 -5.185 0.969 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.125 -4.069 -1.109 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.311 -1.372 -1.985 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.929 -0.030 -2.312 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.129 1.118 -2.410 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.701 2.357 -2.702 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.076 2.461 -2.901 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.880 1.326 -2.809 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.310 0.087 -2.515 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.487 -0.699 1.887 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -0.311 -1.741 2.588 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -0.473 -2.986 2.017 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -1.241 -3.655 2.845 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -1.578 -2.900 3.931 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -2.170 -3.194 4.696 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -0.985 -1.676 3.787 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 2.297 2.765 -0.200 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.322 4.228 0.297 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 3.248 5.199 -0.466 0.00 0.00 -0.009 C ATOM 37 C LIG 1 3.235 6.595 0.199 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.277 7.559 -0.489 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.656 7.786 -1.953 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.342 6.580 -2.595 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.885 5.271 -1.963 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.646 1.995 -0.095 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 4.572 2.459 -1.079 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 5.417 1.995 -0.902 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 4.301 2.090 1.295 0.00 0.00 +0.077 C BRANCH 45 46 ATOM 46 C LIG 1 5.327 0.966 1.551 0.00 0.00 +0.141 C ATOM 47 C LIG 1 6.123 1.254 2.825 0.00 0.00 +0.051 C BRANCH 46 50 ATOM 48 N LIG 1 4.785 -1.284 0.733 0.00 0.00 -0.313 N ATOM 49 H LIG 1 5.178 -0.895 -0.121 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 4.551 -0.365 1.739 0.00 0.00 +0.245 C ATOM 51 O LIG 1 3.780 -0.553 2.675 0.00 0.00 -0.273 OA BRANCH 48 52 ATOM 52 C LIG 1 3.958 -2.470 0.608 0.00 0.00 +0.104 C BRANCH 52 53 ATOM 53 C LIG 1 4.651 -3.536 -0.236 0.00 0.00 +0.022 C BRANCH 53 55 ATOM 54 C LIG 1 3.535 -5.562 0.838 0.00 0.00 +0.007 C ATOM 55 C LIG 1 3.831 -4.819 -0.466 0.00 0.00 -0.016 C ATOM 56 C LIG 1 2.534 -4.552 -1.231 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 46 50 BRANCH 46 57 ATOM 57 O LIG 1 6.244 0.908 0.449 0.00 0.00 -0.380 OA ATOM 58 H LIG 1 6.951 0.286 0.708 0.00 0.00 +0.211 HD ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 22