REMARK Name = BDB023671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.129 1.624 0.241 0.00 0.00 +0.134 C ATOM 2 C LIG 1 0.765 2.352 -1.093 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.032 3.519 -1.357 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.090 1.477 -1.941 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 -0.112 0.377 -1.261 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.346 0.419 0.028 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.364 -0.401 0.626 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 0.578 2.405 1.429 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.794 -0.874 -1.812 0.00 0.00 +0.140 C ATOM 10 N LIG 1 -2.155 -0.959 -1.276 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -2.400 -1.224 0.058 0.00 0.00 +0.235 C ATOM 12 O LIG 1 -1.473 -1.555 0.806 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -3.129 -1.110 -2.354 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -2.287 -1.590 -3.540 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -0.963 -0.871 -3.336 0.00 0.00 +0.062 C BRANCH 11 16 ATOM 16 C LIG 1 -3.849 -1.069 0.587 0.00 0.00 +0.165 C ATOM 17 N LIG 1 -4.389 0.274 0.246 0.00 0.00 -0.170 NA ATOM 18 C LIG 1 -4.061 1.223 1.340 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -3.458 0.373 2.455 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -3.875 -1.052 2.118 0.00 0.00 +0.031 C BRANCH 17 21 ATOM 21 S LIG 1 -5.905 0.403 -0.481 0.00 0.00 +0.030 S ATOM 22 O LIG 1 -6.105 1.796 -0.812 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 -5.999 -0.621 -1.499 0.00 0.00 -0.158 OA ATOM 24 C LIG 1 -7.042 -0.029 0.823 0.00 0.00 +0.215 C ENDBRANCH 17 21 ENDBRANCH 11 16 BRANCH 14 25 ATOM 25 O LIG 1 -2.078 -3.003 -3.475 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.914 -3.244 -2.545 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 5 9 BRANCH 1 30 ATOM 27 C LIG 1 5.327 0.488 0.670 0.00 0.00 -0.010 A ATOM 28 C LIG 1 4.931 1.354 -0.353 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.589 1.732 -0.492 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.603 1.253 0.389 0.00 0.00 -0.016 A ATOM 31 C LIG 1 3.020 0.399 1.429 0.00 0.00 +0.007 A ATOM 32 C LIG 1 4.363 0.023 1.568 0.00 0.00 +0.009 A BRANCH 27 35 ATOM 33 C LIG 1 6.955 -1.570 -1.197 0.00 0.00 +0.067 C ATOM 34 C LIG 1 7.446 -0.817 -0.009 0.00 0.00 +0.053 A ATOM 35 C LIG 1 6.716 0.059 0.780 0.00 0.00 +0.042 A ATOM 36 S LIG 1 7.712 0.668 2.040 0.00 0.00 -0.075 S ATOM 37 C LIG 1 9.012 -0.275 1.450 0.00 0.00 +0.156 A ATOM 38 N LIG 1 8.756 -1.014 0.395 0.00 0.00 -0.252 NA ENDBRANCH 27 35 ENDBRANCH 1 30 TORSDOF 6