REMARK Name = BDB006242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.481 0.392 0.212 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.487 -0.274 -0.530 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.317 0.378 -0.191 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.151 0.408 -0.417 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.591 1.524 0.493 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.486 2.082 1.204 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.457 2.994 2.014 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.664 1.337 0.744 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.956 1.352 1.032 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.919 1.960 0.568 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.886 1.481 -0.241 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.206 1.902 -0.183 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.164 1.309 -1.107 0.00 0.00 +0.152 C ATOM 14 C LIG 1 5.648 2.870 0.722 0.00 0.00 +0.270 A ATOM 15 O LIG 1 6.809 3.266 0.781 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 4.591 3.402 1.634 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 5.044 4.581 2.807 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.327 2.962 1.544 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.683 -0.967 -0.031 0.00 0.00 -0.019 A ATOM 20 C LIG 1 2.157 -1.878 -1.009 0.00 0.00 -0.044 A ATOM 21 C LIG 1 2.172 -1.552 -2.480 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.657 -3.130 -0.605 0.00 0.00 +0.023 A ATOM 23 C LIG 1 2.678 -3.490 0.740 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 3.289 -5.029 1.204 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.210 -2.612 1.707 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.718 -1.363 1.326 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 -4.669 0.193 1.265 0.00 0.00 +0.163 A ATOM 28 C LIG 1 -3.888 0.313 0.115 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -4.502 0.466 -1.130 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -5.889 0.443 -1.181 0.00 0.00 +0.142 A ATOM 31 N LIG 1 -6.676 0.281 -0.089 0.00 0.00 -0.241 NA ATOM 32 C LIG 1 -6.048 0.157 1.105 0.00 0.00 +0.160 A BRANCH 27 34 ATOM 33 C LIG 1 -4.337 1.062 3.376 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.102 -0.032 2.487 0.00 0.00 -0.491 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 -6.574 0.602 -2.435 0.00 0.00 +0.119 C ATOM 36 N LIG 1 -7.076 0.729 -3.475 0.00 0.00 -0.189 NA ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 37 ATOM 37 C LIG 1 -1.650 -1.519 -1.370 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -1.895 -1.222 -2.846 0.00 0.00 +0.014 C ATOM 39 C LIG 1 -2.644 -2.537 -0.816 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6