REMARK Name = BDB025138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.457 0.622 -1.365 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.173 1.193 -1.434 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.017 2.619 -1.817 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.359 2.840 -3.302 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.616 3.206 -1.583 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.029 2.691 -0.289 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.940 1.198 -0.401 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.823 0.486 0.085 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.317 0.972 0.668 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -1.069 -0.074 0.960 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -0.435 -1.243 0.565 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.779 -0.899 0.002 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.825 -1.635 -0.557 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.935 -0.922 -1.032 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.018 0.476 -0.960 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.725 -0.527 -1.029 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.978 -2.594 0.688 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.264 -3.239 -0.678 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.032 -4.564 -0.523 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.601 -5.370 0.713 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.213 -4.980 1.210 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.143 -3.505 1.609 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.521 -4.301 -0.459 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.059 -3.251 -0.153 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.250 -5.390 -0.763 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.182 -5.097 -0.674 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.769 0.997 -1.596 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.441 1.517 -1.682 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.432 -0.045 1.605 0.00 0.00 +0.205 C BRANCH 29 30 ATOM 30 N LIG 1 -2.790 1.313 2.059 0.00 0.00 -0.199 N ATOM 31 S LIG 1 -3.644 1.360 3.536 0.00 0.00 +0.050 S ATOM 32 O LIG 1 -2.697 1.327 4.629 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -4.727 0.399 3.455 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -4.320 3.010 3.323 0.00 0.00 +0.225 C ATOM 35 C LIG 1 -4.226 3.188 1.838 0.00 0.00 -0.002 A ATOM 36 C LIG 1 -4.841 4.219 1.131 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.650 4.300 -0.248 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.834 3.372 -0.905 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -3.211 2.345 -0.192 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -3.440 2.235 1.173 0.00 0.00 +0.056 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6