REMARK Name = BDB004845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 -0.587 -1.155 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.706 -0.769 -1.376 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.644 -0.382 -0.400 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.020 -0.561 -0.597 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.460 -1.136 -1.789 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.542 -1.536 -2.764 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.174 -1.358 -2.559 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.880 -0.128 0.434 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.424 0.280 1.240 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.252 -0.282 0.504 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.962 -0.898 -0.280 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.894 0.341 1.697 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.438 1.554 2.232 0.00 0.00 +0.013 A ATOM 14 C LIG 1 6.071 2.105 3.349 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.163 1.454 3.926 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.630 0.256 3.386 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.000 -0.299 2.271 0.00 0.00 +0.013 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 N LIG 1 -1.166 -1.425 -0.004 0.00 0.00 -0.322 N ATOM 19 H LIG 1 -0.596 -2.269 0.021 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.518 -1.821 0.094 0.00 0.00 +0.130 A ATOM 21 C LIG 1 -2.929 -2.600 1.196 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -4.286 -2.978 1.233 0.00 0.00 +0.088 A ATOM 23 C LIG 1 -4.713 -3.766 2.322 0.00 0.00 +0.063 A ATOM 24 C LIG 1 -3.823 -4.153 3.344 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -2.493 -3.766 3.303 0.00 0.00 +0.002 A ATOM 26 N LIG 1 -5.131 -2.583 0.254 0.00 0.00 -0.235 NA ATOM 27 C LIG 1 -4.638 -1.825 -0.733 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -2.051 -2.994 2.238 0.00 0.00 +0.013 A ATOM 29 N LIG 1 -3.375 -1.425 -0.860 0.00 0.00 -0.220 NA BRANCH 23 30 ATOM 30 C LIG 1 -6.121 -4.247 2.481 0.00 0.00 +0.244 C ATOM 31 O LIG 1 -6.496 -4.813 3.503 0.00 0.00 -0.270 OA ATOM 32 N LIG 1 -6.997 -4.048 1.455 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -7.968 -4.284 1.602 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -6.738 -3.460 0.667 0.00 0.00 +0.145 HD ENDBRANCH 23 30 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 35 ATOM 35 C LIG 1 -1.176 0.889 -0.897 0.00 0.00 +0.042 C BRANCH 35 36 ATOM 36 C LIG 1 -0.951 1.765 -2.141 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 -1.247 3.196 -1.914 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -2.682 3.418 -1.699 0.00 0.00 +0.105 C BRANCH 37 39 ATOM 39 C LIG 1 -0.771 3.985 -3.065 0.00 0.00 +0.110 C BRANCH 39 41 ATOM 40 C LIG 1 -1.340 6.403 -3.485 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.729 5.455 -2.760 0.00 0.00 -0.019 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11