REMARK Name = BDB007599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.489 -0.056 1.187 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.294 0.376 2.236 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.163 -0.023 3.156 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.542 0.534 0.114 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.274 -2.581 0.744 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.426 -1.481 0.580 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.314 -1.277 1.415 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.005 -2.222 2.398 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.813 -3.347 2.547 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.928 -3.524 1.722 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 4.359 -2.859 -0.090 0.00 0.00 -0.340 N ATOM 12 H LIG 1 5.045 -3.462 0.362 0.00 0.00 +0.146 HD BRANCH 11 15 ATOM 13 N LIG 1 6.834 -0.325 -1.001 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 5.726 -0.747 -0.112 0.00 0.00 +0.131 C ATOM 15 C LIG 1 4.960 -1.813 -0.915 0.00 0.00 +0.087 C ATOM 16 C LIG 1 6.053 -2.397 -1.806 0.00 0.00 +0.040 C ATOM 17 C LIG 1 6.840 -1.160 -2.215 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 18 C LIG 1 5.878 2.032 -1.941 0.00 0.00 +0.215 C ATOM 19 S LIG 1 7.260 1.290 -1.091 0.00 0.00 +0.029 S ATOM 20 O LIG 1 8.415 1.390 -1.956 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 7.280 1.812 0.258 0.00 0.00 -0.158 OA ENDBRANCH 13 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -1.058 1.616 2.163 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.511 1.409 1.694 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.092 0.372 2.501 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -2.594 -0.437 2.286 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -2.609 1.061 0.186 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -3.929 1.171 -0.466 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -4.964 0.329 0.152 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.304 0.434 -0.551 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -6.621 1.564 -1.328 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -7.880 1.660 -1.935 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.829 0.654 -1.752 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.525 -0.456 -0.968 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.583 2.633 -1.560 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.271 -0.565 -0.367 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.410 2.553 -0.571 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9