REMARK Name = BDB011229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.580 0.703 0.088 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.647 -0.284 -0.262 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.556 0.341 -0.411 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.949 -0.014 -0.785 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.580 1.341 -0.743 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.640 2.369 -0.494 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.772 3.580 -0.517 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.395 1.688 -0.255 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.936 1.939 0.065 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.925 1.577 -1.155 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.756 2.551 -0.556 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.371 3.385 0.638 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.059 2.756 -1.060 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.562 1.984 -2.103 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.761 1.000 -2.660 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.367 0.030 -3.946 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.461 0.797 -2.196 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.657 -1.036 0.100 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.743 -0.975 1.513 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.089 0.097 2.343 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.438 -1.988 2.207 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.053 -3.035 1.526 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.892 -4.253 2.403 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.986 -3.101 0.143 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.296 -2.113 -0.560 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 5.308 0.543 -0.369 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.947 0.766 -0.599 0.00 0.00 +0.026 A ATOM 28 C LIG 1 2.996 0.451 0.382 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.415 -0.072 1.623 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.779 -0.279 1.852 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.722 0.030 0.865 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.409 0.362 -2.528 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.462 0.180 -1.457 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.525 -0.671 -0.916 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.276 0.888 -1.447 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.989 1.734 -2.286 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.428 -0.351 2.534 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.826 -0.655 3.863 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.974 -1.691 -0.500 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.498 -2.614 0.619 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.518 -2.185 -1.874 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6