REMARK Name = BDB013516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.244 -1.410 1.616 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.813 -2.670 1.360 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -3.301 -2.881 1.305 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.966 -3.766 1.135 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.426 -3.629 1.159 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.015 -2.392 1.418 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.159 -1.306 1.688 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.081 -0.165 1.859 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 C LIG 1 -2.634 0.894 -1.017 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -3.798 1.752 -0.512 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -3.761 2.489 0.688 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -4.873 3.210 1.147 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -6.052 3.211 0.409 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -6.121 2.483 -0.774 0.00 0.00 +0.000 A ATOM 15 S LIG 1 -2.310 2.515 1.712 0.00 0.00 +0.061 S ATOM 16 O LIG 1 -2.729 2.379 3.090 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -1.514 3.636 1.264 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 -1.534 1.077 1.245 0.00 0.00 -0.172 NA ATOM 19 C LIG 1 -5.013 1.756 -1.223 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.316 1.040 -0.225 0.00 0.00 +0.118 C BRANCH 9 22 ATOM 21 C LIG 1 -2.735 -0.083 -3.378 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.325 1.112 -2.523 0.00 0.00 +0.006 C ENDBRANCH 9 22 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 23 ATOM 23 C LIG 1 2.524 -2.131 1.405 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 2.923 -1.043 0.399 0.00 0.00 -0.034 A ATOM 25 C LIG 1 2.376 -1.030 -0.900 0.00 0.00 +0.036 A ATOM 26 C LIG 1 2.729 0.002 -1.777 0.00 0.00 +0.117 A ATOM 27 N LIG 1 2.320 0.253 -3.059 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 2.925 1.359 -3.472 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 3.708 1.791 -2.463 0.00 0.00 -0.243 N ATOM 30 C LIG 1 4.494 2.986 -2.620 0.00 0.00 +0.175 C ATOM 31 C LIG 1 3.621 0.980 -1.363 0.00 0.00 +0.130 A ATOM 32 C LIG 1 4.206 1.004 -0.092 0.00 0.00 +0.147 A ATOM 33 C LIG 1 3.838 -0.039 0.775 0.00 0.00 +0.052 A BRANCH 32 34 ATOM 34 O LIG 1 5.076 2.015 0.198 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 5.423 2.188 1.568 0.00 0.00 +0.277 C ENDBRANCH 32 34 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 3.476 -3.340 1.355 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 3.857 -3.813 -0.020 0.00 0.00 +0.306 C ATOM 38 O LIG 1 4.957 -3.690 -0.534 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 2.873 -4.451 -0.675 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 3.281 -4.684 -1.537 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 6 23 TORSDOF 9