REMARK Name = BDB022731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.555 2.617 -0.854 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.242 1.676 -0.178 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.563 1.443 -0.565 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.087 2.162 -1.647 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.302 3.092 -2.332 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.016 3.315 -1.941 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.418 0.513 0.064 0.00 0.00 -0.285 N ATOM 8 H LIG 1 3.346 0.441 -0.332 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.132 -0.303 1.143 0.00 0.00 +0.220 C ATOM 10 O LIG 1 1.071 -0.346 1.759 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 3.293 -1.210 1.563 0.00 0.00 +0.075 C ATOM 12 C LIG 1 4.462 -0.386 2.120 0.00 0.00 +0.014 C ATOM 13 C LIG 1 5.697 -1.252 2.350 0.00 0.00 +0.019 C ATOM 14 C LIG 1 6.143 -2.017 1.087 0.00 0.00 +0.054 C ATOM 15 C LIG 1 5.127 -1.931 -0.066 0.00 0.00 +0.019 C ATOM 16 C LIG 1 3.706 -2.178 0.438 0.00 0.00 +0.014 C BRANCH 14 17 ATOM 17 N LIG 1 7.517 -1.693 0.681 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 7.820 -2.360 -0.030 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 7.713 -0.345 0.159 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 C LIG 1 9.181 -0.069 0.109 0.00 0.00 -0.007 C ATOM 21 C LIG 1 9.858 0.206 -1.017 0.00 0.00 +0.064 C BRANCH 21 22 ATOM 22 C LIG 1 11.298 0.560 -0.994 0.00 0.00 +0.239 C ATOM 23 N LIG 1 12.188 -0.344 -0.445 0.00 0.00 -0.304 N ATOM 24 C LIG 1 13.570 0.064 -0.262 0.00 0.00 +0.132 C ATOM 25 C LIG 1 11.875 -1.722 -0.088 0.00 0.00 +0.132 C ATOM 26 O LIG 1 11.628 1.637 -1.486 0.00 0.00 -0.271 OA ENDBRANCH 21 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 C LIG 1 -1.996 2.824 -0.445 0.00 0.00 +0.139 C BRANCH 27 28 ATOM 28 N LIG 1 -2.836 1.922 -1.204 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -2.342 1.122 -1.591 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 -6.829 3.147 0.842 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.285 2.108 0.112 0.00 0.00 +0.168 A ATOM 32 N LIG 1 -4.990 2.473 -0.162 0.00 0.00 -0.183 N ATOM 33 C LIG 1 -4.146 1.619 -0.900 0.00 0.00 +0.223 A ATOM 34 N LIG 1 -4.636 0.482 -1.318 0.00 0.00 -0.161 NA ATOM 35 C LIG 1 -5.940 0.182 -1.007 0.00 0.00 +0.323 A ATOM 36 N LIG 1 -4.648 3.681 0.340 0.00 0.00 -0.170 NA ATOM 37 N LIG 1 -6.768 0.918 -0.329 0.00 0.00 -0.175 NA ATOM 38 C LIG 1 -5.769 4.085 0.943 0.00 0.00 +0.141 A BRANCH 30 40 ATOM 39 C LIG 1 -9.012 4.363 0.707 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -8.220 3.248 1.391 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -8.219 3.442 2.909 0.00 0.00 +0.012 C ENDBRANCH 30 40 BRANCH 35 42 ATOM 42 O LIG 1 -6.279 -1.032 -1.506 0.00 0.00 -0.459 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.608 -1.535 -1.250 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -7.675 -2.186 0.133 0.00 0.00 +0.060 C ATOM 45 C LIG 1 -6.849 -3.473 0.191 0.00 0.00 +0.087 C ATOM 46 N LIG 1 -7.184 -4.445 -0.858 0.00 0.00 -0.305 NA ATOM 47 C LIG 1 -8.465 -5.106 -0.623 0.00 0.00 +0.104 C ATOM 48 C LIG 1 -7.100 -3.832 -2.189 0.00 0.00 +0.087 C ATOM 49 C LIG 1 -7.934 -2.557 -2.341 0.00 0.00 +0.060 C ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12