REMARK Name = BDB048001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.320 -2.472 1.089 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.923 -3.252 0.875 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.070 -1.300 1.071 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.369 -1.459 0.790 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -3.184 -0.371 0.731 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -4.553 -0.596 0.435 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -5.150 0.068 -0.654 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -5.176 1.466 -0.716 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -4.711 2.334 0.390 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -3.513 2.093 1.072 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -3.037 3.174 1.936 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -5.383 3.350 0.600 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -5.762 2.126 -1.818 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.307 1.414 -2.889 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -6.952 2.132 -4.035 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -6.295 0.024 -2.831 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -5.725 -0.634 -1.734 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -4.968 -1.980 0.684 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -2.706 0.912 0.986 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -1.349 0.956 1.269 0.00 0.00 +0.144 A ATOM 21 N LIG 1 -0.522 -0.108 1.300 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 24 ATOM 22 C LIG 1 3.228 -2.177 2.217 0.00 0.00 +0.107 A ATOM 23 C LIG 1 1.895 -1.831 1.962 0.00 0.00 +0.051 A ATOM 24 C LIG 1 1.003 -2.768 1.434 0.00 0.00 +0.035 A ATOM 25 C LIG 1 1.487 -4.065 1.188 0.00 0.00 +0.023 A ATOM 26 C LIG 1 2.808 -4.423 1.476 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.684 -3.477 1.998 0.00 0.00 +0.028 A BRANCH 22 28 ATOM 28 S LIG 1 4.333 -0.951 2.884 0.00 0.00 +0.061 S ATOM 29 O LIG 1 3.541 -0.015 3.654 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 5.452 -1.650 3.479 0.00 0.00 -0.153 OA BRANCH 28 35 ATOM 31 C LIG 1 5.418 0.765 -2.688 0.00 0.00 +0.239 C ATOM 32 N LIG 1 5.178 0.504 -1.351 0.00 0.00 -0.295 N ATOM 33 C LIG 1 5.393 -0.859 -0.859 0.00 0.00 +0.125 C ATOM 34 C LIG 1 5.838 -0.885 0.608 0.00 0.00 +0.128 C ATOM 35 N LIG 1 4.900 -0.148 1.504 0.00 0.00 -0.174 NA ATOM 36 C LIG 1 3.957 0.772 0.815 0.00 0.00 +0.128 C ATOM 37 C LIG 1 4.633 1.462 -0.379 0.00 0.00 +0.125 C ATOM 38 O LIG 1 5.715 -0.114 -3.493 0.00 0.00 -0.271 OA BRANCH 31 40 ATOM 39 C LIG 1 5.217 2.489 -4.425 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.318 2.185 -3.124 0.00 0.00 +0.060 C ENDBRANCH 31 40 ENDBRANCH 28 35 ENDBRANCH 22 28 ENDBRANCH 1 24 TORSDOF 5