REMARK Name = BDB011489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.431 -2.060 -0.128 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -1.864 -0.624 -0.482 0.00 0.00 +0.241 C ATOM 3 O LIG 1 -3.032 -0.383 -0.817 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.947 0.403 -0.217 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.087 0.619 -1.211 0.00 0.00 +0.052 A ATOM 6 C LIG 1 1.155 -0.290 -1.380 0.00 0.00 +0.052 A ATOM 7 C LIG 1 2.185 -0.005 -2.312 0.00 0.00 +0.063 A ATOM 8 C LIG 1 2.123 1.138 -3.108 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.073 2.031 -2.952 0.00 0.00 +0.004 A ATOM 10 S LIG 1 1.298 -1.794 -0.409 0.00 0.00 -0.119 S ATOM 11 C LIG 1 0.074 1.779 -2.010 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -0.253 -2.575 -0.939 0.00 0.00 +0.106 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.767 -4.113 0.313 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.615 -2.906 -0.330 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.416 -2.468 -0.781 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.875 -4.612 1.000 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.131 -4.802 0.084 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.761 -5.069 1.455 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.099 -6.751 -1.037 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -3.884 -6.017 -0.720 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -3.237 -6.623 -0.204 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 N LIG 1 3.293 -0.908 -2.460 0.00 0.00 -0.215 N ATOM 23 H LIG 1 3.152 -1.823 -2.030 0.00 0.00 +0.174 HD BRANCH 22 24 ATOM 24 S LIG 1 4.858 -0.351 -2.128 0.00 0.00 +0.072 S ATOM 25 O LIG 1 5.700 -1.527 -2.061 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 5.179 0.743 -3.020 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 4.723 0.302 -0.479 0.00 0.00 +0.108 A ATOM 28 C LIG 1 4.892 -0.552 0.615 0.00 0.00 +0.029 A ATOM 29 C LIG 1 4.826 -0.034 1.909 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.604 1.330 2.104 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.448 2.183 1.009 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.517 1.673 -0.288 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 7 22 BRANCH 4 33 ATOM 33 C LIG 1 -1.591 1.596 0.363 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -0.644 2.497 1.139 0.00 0.00 -0.022 A ATOM 35 C LIG 1 -0.649 3.919 1.019 0.00 0.00 -0.013 A ATOM 36 C LIG 1 0.277 4.667 1.795 0.00 0.00 -0.018 A ATOM 37 C LIG 1 0.319 6.067 1.692 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -0.543 6.754 0.841 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -1.466 6.047 0.086 0.00 0.00 +0.001 A ATOM 40 C LIG 1 1.151 4.014 2.676 0.00 0.00 +0.008 A ATOM 41 C LIG 1 1.126 2.631 2.812 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -1.520 4.652 0.174 0.00 0.00 +0.009 A ATOM 43 C LIG 1 0.237 1.881 2.054 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8