REMARK Name = BDB005242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 0.220 -0.881 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.418 -0.669 -0.846 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.524 0.115 -0.733 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.992 -0.018 -0.639 0.00 0.00 +0.161 C ATOM 5 N LIG 1 3.349 1.431 -0.474 0.00 0.00 -0.253 N ATOM 6 C LIG 1 2.225 2.295 -0.579 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.181 3.514 -0.612 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.098 1.403 -0.700 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.248 1.484 -0.784 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.697 1.875 -0.384 0.00 0.00 +0.042 A ATOM 11 C LIG 1 5.103 2.934 0.459 0.00 0.00 -0.029 A ATOM 12 C LIG 1 4.192 3.644 1.428 0.00 0.00 +0.045 C ATOM 13 C LIG 1 6.452 3.346 0.453 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.402 2.696 -0.330 0.00 0.00 +0.020 A ATOM 15 C LIG 1 7.010 1.626 -1.119 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 8.173 0.803 -2.085 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 5.676 1.217 -1.148 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 3.452 -0.883 0.528 0.00 0.00 -0.018 A ATOM 19 C LIG 1 4.182 -2.080 0.338 0.00 0.00 -0.044 A ATOM 20 C LIG 1 4.585 -2.580 -1.024 0.00 0.00 +0.044 C ATOM 21 C LIG 1 4.580 -2.831 1.460 0.00 0.00 +0.023 A ATOM 22 C LIG 1 4.251 -2.420 2.750 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 4.745 -3.362 4.101 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 3.525 -1.254 2.949 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.130 -0.493 1.848 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -2.704 -0.272 -2.238 0.00 0.00 +0.131 A ATOM 27 C LIG 1 -2.070 -0.143 -0.992 0.00 0.00 +0.060 A ATOM 28 C LIG 1 -2.829 -0.301 0.174 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.188 -0.621 0.086 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -4.798 -0.809 -1.159 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -4.053 -0.630 -2.324 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 -4.947 -0.826 1.337 0.00 0.00 +0.247 C ATOM 33 N LIG 1 -6.103 -0.087 1.545 0.00 0.00 -0.293 N ATOM 34 C LIG 1 -6.893 -0.348 2.748 0.00 0.00 +0.136 C ATOM 35 C LIG 1 -8.326 0.162 2.582 0.00 0.00 +0.179 C ATOM 36 O LIG 1 -8.416 1.562 2.280 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -7.237 2.108 1.675 0.00 0.00 +0.179 C ATOM 38 C LIG 1 -6.492 1.107 0.785 0.00 0.00 +0.136 C ATOM 39 O LIG 1 -4.515 -1.652 2.137 0.00 0.00 -0.270 OA ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 -2.079 1.205 -3.879 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -1.995 -0.141 -3.406 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 0.417 -2.126 -0.870 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -0.220 -2.732 -2.119 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.145 -2.738 0.412 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 6