REMARK Name = BDB011311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.751 0.530 -0.425 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.709 -0.408 -0.434 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.459 0.294 -0.483 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.921 0.008 -0.514 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.431 1.398 -0.739 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.409 2.374 -0.680 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.489 3.590 -0.735 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.186 1.630 -0.566 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.193 1.804 -0.510 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.819 1.713 -0.714 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.785 0.981 -1.437 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.447 -0.077 -2.451 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.151 1.286 -1.268 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.558 2.331 -0.441 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.602 3.088 0.221 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.096 4.387 1.236 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.247 2.790 0.084 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.449 -0.600 0.778 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.185 -1.797 0.744 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.690 -2.361 1.919 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.467 -1.734 3.141 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.088 -2.431 4.585 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.744 -0.546 3.200 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.239 0.018 2.026 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.917 -0.208 -1.472 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.176 0.193 -0.339 0.00 0.00 +0.042 A ATOM 27 C LIG 1 3.805 0.297 0.908 0.00 0.00 +0.040 A ATOM 28 C LIG 1 5.164 0.005 1.024 0.00 0.00 +0.089 A ATOM 29 C LIG 1 5.901 -0.410 -0.085 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.276 -0.513 -1.331 0.00 0.00 +0.048 A BRANCH 28 31 ATOM 31 S LIG 1 5.940 0.122 2.617 0.00 0.00 -0.006 S ATOM 32 O LIG 1 7.237 -0.522 2.520 0.00 0.00 -0.170 OA ATOM 33 O LIG 1 4.967 -0.311 3.600 0.00 0.00 -0.170 OA ATOM 34 C LIG 1 6.209 1.863 2.819 0.00 0.00 +0.200 C ENDBRANCH 28 31 BRANCH 25 36 ATOM 35 C LIG 1 3.974 -0.503 -3.841 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.223 -0.299 -2.652 0.00 0.00 -0.494 OA ENDBRANCH 25 36 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 0.895 -1.859 -0.394 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.739 -2.416 1.019 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.037 -2.617 -1.407 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6