REMARK Name = BDB005236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.774 0.167 1.313 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.159 0.141 0.050 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.142 -0.183 0.286 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.410 -0.461 -0.437 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.280 -0.807 0.737 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.602 -0.752 1.979 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.999 -1.037 3.096 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.265 -0.336 1.633 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.894 -0.081 2.278 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.616 -1.263 0.584 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.674 -0.823 1.409 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.531 0.235 2.471 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.964 -1.362 1.223 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.221 -2.284 0.212 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.187 -2.683 -0.621 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.490 -3.817 -1.880 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.898 -2.183 -0.440 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.974 0.731 -1.206 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.393 0.647 -2.556 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.360 -0.622 -3.365 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.937 1.788 -3.181 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.053 2.997 -2.499 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.712 4.371 -3.296 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.646 3.093 -1.177 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.118 1.971 -0.537 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 26 C LIG 1 5.755 1.069 2.159 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.538 -0.015 1.399 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.245 -0.305 1.143 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.177 0.459 1.581 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.532 1.531 2.373 0.00 0.00 +0.133 A ATOM 31 N LIG 1 4.806 1.869 2.661 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.021 0.521 2.013 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.044 1.449 2.463 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.960 -1.418 0.370 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 5.091 -2.252 0.135 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.811 0.422 -1.226 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.689 -0.734 -2.215 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.367 1.749 -1.839 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6