REMARK Name = BDB020653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.961 1.170 -0.780 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -3.092 -0.252 -0.417 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -4.509 -0.764 -0.354 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.956 -0.974 -0.181 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.703 -0.301 -0.306 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.584 1.045 -0.663 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.750 1.388 -0.717 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.488 0.237 -0.374 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.583 -0.769 -0.122 0.00 0.00 +0.101 A ATOM 10 C LIG 1 -1.770 1.781 -0.902 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.941 0.138 -0.316 0.00 0.00 +0.091 A ATOM 12 N LIG 1 3.537 -1.003 0.146 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 4.828 -0.770 0.053 0.00 0.00 +0.204 A ATOM 14 N LIG 1 5.112 0.483 -0.452 0.00 0.00 -0.305 N ATOM 15 C LIG 1 3.885 1.070 -0.681 0.00 0.00 +0.121 A BRANCH 14 16 ATOM 16 C LIG 1 6.399 1.050 -0.688 0.00 0.00 +0.048 A ATOM 17 C LIG 1 7.565 0.327 -0.388 0.00 0.00 +0.031 A ATOM 18 C LIG 1 8.839 0.878 -0.617 0.00 0.00 -0.031 A ATOM 19 C LIG 1 8.934 2.164 -1.162 0.00 0.00 +0.005 A ATOM 20 C LIG 1 7.783 2.888 -1.465 0.00 0.00 +0.002 A ATOM 21 C LIG 1 6.522 2.337 -1.230 0.00 0.00 +0.026 A BRANCH 18 22 ATOM 22 C LIG 1 10.092 0.089 -0.290 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 10.629 0.229 1.070 0.00 0.00 -0.304 NA ATOM 24 C LIG 1 11.050 1.588 1.393 0.00 0.00 +0.104 C ATOM 25 C LIG 1 9.753 -0.313 2.103 0.00 0.00 +0.104 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 14 16 ENDBRANCH 8 11 BRANCH 1 28 ATOM 26 N LIG 1 -4.434 2.849 0.062 0.00 0.00 -0.307 N ATOM 27 H LIG 1 -3.861 2.775 0.893 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -4.147 2.042 -1.016 0.00 0.00 +0.245 C ATOM 29 O LIG 1 -4.787 1.993 -2.058 0.00 0.00 -0.270 OA BRANCH 26 30 ATOM 30 C LIG 1 -5.603 3.711 0.090 0.00 0.00 +0.145 C BRANCH 30 37 ATOM 31 C LIG 1 -10.478 0.674 1.073 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -9.206 1.455 0.934 0.00 0.00 +0.016 A ATOM 33 N LIG 1 -9.100 2.295 -0.144 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -9.873 2.399 -0.794 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 -8.007 3.082 -0.416 0.00 0.00 +0.254 A ATOM 36 O LIG 1 -8.029 3.883 -1.345 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -6.826 2.935 0.503 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -6.966 2.150 1.600 0.00 0.00 -0.039 A ATOM 39 C LIG 1 -5.936 1.983 2.683 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -8.186 1.380 1.803 0.00 0.00 +0.024 A ENDBRANCH 30 37 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 4 41 ATOM 41 C LIG 1 -1.968 -2.462 0.207 0.00 0.00 +0.101 C ATOM 42 C LIG 1 -1.631 -2.578 1.709 0.00 0.00 +0.031 C BRANCH 41 43 ATOM 43 N LIG 1 -1.131 -3.304 -0.672 0.00 0.00 -0.290 NA ATOM 44 C LIG 1 -1.592 -3.333 -2.080 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -2.292 -4.646 -2.469 0.00 0.00 +0.175 C ATOM 46 O LIG 1 -1.469 -5.807 -2.289 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 -0.463 -5.629 -1.282 0.00 0.00 +0.175 C ATOM 48 C LIG 1 -0.917 -4.676 -0.167 0.00 0.00 +0.113 C ENDBRANCH 41 43 ENDBRANCH 4 41 TORSDOF 9