REMARK Name = BDB044633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.048 -0.692 0.165 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -3.058 -0.913 -0.868 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.749 -0.765 -0.606 0.00 0.00 -0.010 C ATOM 4 C LIG 1 -1.292 -0.367 0.781 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -2.260 -0.776 1.902 0.00 0.00 +0.147 C ATOM 6 N LIG 1 -2.071 -2.154 2.340 0.00 0.00 -0.264 NA ATOM 7 C LIG 1 -0.897 -2.656 2.247 0.00 0.00 +0.217 C ATOM 8 N LIG 1 0.215 -2.020 1.786 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.092 -0.938 1.086 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -3.700 -0.670 1.461 0.00 0.00 +0.046 C ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 1.148 -0.222 0.545 0.00 0.00 -0.302 N ATOM 12 H LIG 1 0.904 0.585 -0.017 0.00 0.00 +0.153 HD BRANCH 11 13 ATOM 13 C LIG 1 2.535 -0.441 0.626 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.134 -1.465 1.361 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.528 -1.623 1.388 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.363 -0.753 0.683 0.00 0.00 +0.035 A ATOM 17 C LIG 1 4.780 0.270 -0.058 0.00 0.00 +0.025 A ATOM 18 C LIG 1 3.386 0.422 -0.083 0.00 0.00 +0.025 A BRANCH 16 19 ATOM 19 N LIG 1 6.750 -0.984 0.753 0.00 0.00 -0.269 N ATOM 20 H LIG 1 7.051 -1.736 1.354 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 7.761 -0.183 0.264 0.00 0.00 +0.304 C ATOM 22 N LIG 1 8.987 -0.798 0.443 0.00 0.00 -0.296 N ATOM 23 H LIG 1 8.954 -1.807 0.425 0.00 0.00 +0.151 HD ATOM 24 O LIG 1 7.634 0.922 -0.245 0.00 0.00 -0.253 OA BRANCH 22 25 ATOM 25 C LIG 1 10.245 -0.208 -0.004 0.00 0.00 +0.074 C ATOM 26 C LIG 1 10.319 -0.036 -1.524 0.00 0.00 +0.022 C ATOM 27 C LIG 1 11.718 0.386 -1.979 0.00 0.00 +0.002 C ATOM 28 C LIG 1 12.473 1.226 -0.947 0.00 0.00 +0.000 C ATOM 29 C LIG 1 11.528 2.011 -0.048 0.00 0.00 +0.002 C ATOM 30 C LIG 1 10.600 1.088 0.746 0.00 0.00 +0.022 C ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 1 31 ATOM 31 O LIG 1 -5.364 -0.682 -0.231 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.753 0.548 -0.858 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -6.319 1.535 0.165 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -7.572 1.014 0.880 0.00 0.00 +0.088 C BRANCH 34 39 ATOM 35 C LIG 1 -10.630 -0.573 -2.295 0.00 0.00 +0.105 C ATOM 36 N LIG 1 -11.196 0.438 -1.399 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -10.478 1.724 -1.534 0.00 0.00 +0.099 C ATOM 38 C LIG 1 -9.348 2.004 -0.503 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -8.704 0.774 -0.023 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 -9.710 -0.101 0.617 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -11.133 -0.015 0.002 0.00 0.00 +0.099 C ENDBRANCH 34 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9