REMARK Name = BDB059894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.425 -1.896 0.303 0.00 0.00 +0.247 C ATOM 2 N LIG 1 1.881 -1.120 -0.723 0.00 0.00 -0.296 N ATOM 3 C LIG 1 0.447 -1.253 -0.981 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.156 -0.009 -1.665 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.605 0.354 -2.954 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.962 -0.340 -3.077 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.681 -0.424 -1.735 0.00 0.00 +0.108 C ATOM 8 O LIG 1 1.770 -2.724 0.933 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 6.564 -1.504 1.379 0.00 0.00 +0.034 A ATOM 10 C LIG 1 5.982 -2.765 1.190 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.634 -2.883 0.835 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.856 -1.736 0.660 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.419 -0.477 0.883 0.00 0.00 +0.015 A ATOM 14 C LIG 1 5.771 -0.364 1.227 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 8.710 -0.360 1.951 0.00 0.00 +0.241 C ATOM 16 N LIG 1 7.931 -1.473 1.723 0.00 0.00 -0.282 N ATOM 17 H LIG 1 8.375 -2.373 1.849 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 8.362 0.814 1.935 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 10.841 -1.673 1.771 0.00 0.00 +0.013 C ATOM 20 C LIG 1 10.124 -0.674 2.302 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -1.566 -0.249 -1.960 0.00 0.00 -0.318 N ATOM 22 H LIG 1 -1.747 -1.089 -2.505 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.454 0.748 -2.207 0.00 0.00 +0.183 A ATOM 24 S LIG 1 -2.350 2.354 -1.583 0.00 0.00 -0.025 S ATOM 25 C LIG 1 -3.835 2.683 -2.358 0.00 0.00 +0.160 A ATOM 26 N LIG 1 -4.319 1.680 -3.055 0.00 0.00 -0.133 NA ATOM 27 N LIG 1 -3.525 0.557 -2.951 0.00 0.00 -0.125 NA BRANCH 25 28 ATOM 28 S LIG 1 -4.650 4.224 -2.257 0.00 0.00 -0.087 S BRANCH 28 29 ATOM 29 C LIG 1 -6.365 3.649 -2.047 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -6.618 3.132 -0.677 0.00 0.00 +0.206 A ATOM 31 O LIG 1 -6.140 1.883 -0.390 0.00 0.00 -0.443 OA ATOM 32 C LIG 1 -6.498 1.665 0.913 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -7.176 2.786 1.338 0.00 0.00 +0.156 A ATOM 34 N LIG 1 -7.252 3.709 0.325 0.00 0.00 -0.221 NA BRANCH 32 35 ATOM 35 C LIG 1 -6.084 0.359 1.528 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -6.531 -0.810 0.632 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -6.722 0.182 2.918 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.553 0.328 1.680 0.00 0.00 +0.019 C ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9