REMARK Name = BDB005292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.554 -0.628 0.459 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.646 0.164 -0.250 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.540 -0.496 -0.172 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.942 -0.336 -0.607 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.506 -1.617 -0.074 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.550 -2.375 0.663 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.699 -3.430 1.261 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.324 -1.628 0.542 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.960 -1.715 0.954 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.901 -1.913 -0.090 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.732 -1.673 -1.208 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.224 -1.268 -2.564 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.122 -1.887 -1.094 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.683 -2.377 0.082 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.859 -2.665 1.159 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.543 -3.277 2.615 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.485 -2.442 1.076 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.593 0.911 -0.025 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.993 1.954 -0.877 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.575 3.115 -0.362 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.761 3.247 1.012 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.475 4.678 1.644 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.368 2.229 1.875 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.785 1.068 1.360 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.949 -0.704 -0.256 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.968 -0.328 0.670 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.368 0.294 1.859 0.00 0.00 +0.015 A ATOM 28 C LIG 1 4.716 0.585 2.092 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.691 0.246 1.145 0.00 0.00 -0.030 A ATOM 30 C LIG 1 5.294 -0.393 -0.038 0.00 0.00 +0.051 A BRANCH 25 32 ATOM 31 C LIG 1 3.690 -2.736 -1.284 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.606 -1.317 -1.436 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 C LIG 1 7.143 0.572 1.380 0.00 0.00 +0.113 C BRANCH 33 34 ATOM 34 N LIG 1 7.571 1.690 0.550 0.00 0.00 -0.326 NA ATOM 35 H LIG 1 6.996 2.502 0.767 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 8.527 1.940 0.795 0.00 0.00 +0.119 HD ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 0.843 1.457 -0.894 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.072 2.584 0.112 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.894 1.458 -2.001 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7