REMARK Name = BDB004413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.308 0.331 1.867 0.00 0.00 -0.303 N ATOM 2 H LIG 1 0.247 0.435 2.708 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.048 1.043 0.745 0.00 0.00 +0.232 C ATOM 4 O LIG 1 -0.643 1.087 -0.274 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.438 1.696 0.809 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 1.565 2.711 -0.271 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 1.203 2.366 -1.168 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 0.803 4.204 0.022 0.00 0.00 +0.034 S ATOM 9 O LIG 1 0.299 4.611 -1.272 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -0.055 4.034 1.175 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 2.226 5.215 0.454 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 1.771 6.628 0.706 0.00 0.00 -0.025 A ATOM 13 C LIG 1 1.339 7.024 1.980 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.903 8.330 2.206 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.897 9.255 1.164 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.323 8.873 -0.107 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.755 7.566 -0.337 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 2.548 0.643 0.665 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 2.441 -0.232 -0.596 0.00 0.00 +0.006 C BRANCH 19 20 ATOM 20 C LIG 1 3.579 -1.264 -0.706 0.00 0.00 -0.008 C ATOM 21 C LIG 1 3.580 -2.271 0.464 0.00 0.00 +0.022 C ATOM 22 C LIG 1 3.943 -3.700 0.057 0.00 0.00 +0.108 C ATOM 23 N LIG 1 4.965 -3.729 -0.979 0.00 0.00 -0.301 N ATOM 24 C LIG 1 5.987 -4.668 -0.886 0.00 0.00 +0.219 C ATOM 25 O LIG 1 6.125 -5.439 0.057 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 4.713 -2.949 -2.186 0.00 0.00 +0.108 C ATOM 27 C LIG 1 3.522 -2.000 -2.050 0.00 0.00 +0.022 C BRANCH 24 28 ATOM 28 C LIG 1 6.956 -4.725 -2.018 0.00 0.00 +0.075 C ATOM 29 C LIG 1 8.029 -3.668 -2.162 0.00 0.00 +0.013 C ATOM 30 C LIG 1 8.409 -5.055 -1.747 0.00 0.00 +0.013 C ENDBRANCH 24 28 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.592 -0.365 2.020 0.00 0.00 +0.159 C BRANCH 31 34 ATOM 32 N LIG 1 -2.020 -1.243 -0.247 0.00 0.00 -0.310 N ATOM 33 H LIG 1 -1.837 -0.275 -0.518 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.658 -1.560 1.041 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -1.329 -2.696 1.381 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.930 -2.225 -1.298 0.00 0.00 +0.139 C BRANCH 36 40 ATOM 37 C LIG 1 -3.727 -0.636 -4.883 0.00 0.00 +0.014 A ATOM 38 C LIG 1 -2.380 -0.385 -4.604 0.00 0.00 +0.011 A ATOM 39 C LIG 1 -1.795 -0.912 -3.450 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -2.550 -1.697 -2.565 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -3.904 -1.930 -2.845 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -4.491 -1.405 -4.000 0.00 0.00 +0.011 A BRANCH 37 45 ATOM 43 N LIG 1 -5.267 -0.660 -6.781 0.00 0.00 -0.285 NA ATOM 44 H LIG 1 -5.462 -1.587 -6.394 0.00 0.00 +0.188 HD ATOM 45 C LIG 1 -4.343 -0.055 -6.105 0.00 0.00 +0.116 C BRANCH 45 46 ATOM 46 N LIG 1 -3.946 1.168 -6.559 0.00 0.00 -0.343 N ATOM 47 H LIG 1 -4.605 1.528 -7.243 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -3.721 1.850 -5.843 0.00 0.00 +0.144 HD ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 40 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 49 ATOM 49 C LIG 1 -2.796 0.584 1.978 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -4.172 -0.053 2.228 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 -4.433 -0.532 3.671 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -3.828 -1.921 3.971 0.00 0.00 +0.018 C ATOM 53 C LIG 1 -4.702 -2.791 4.879 0.00 0.00 +0.081 C ATOM 54 N LIG 1 -5.300 -1.987 5.935 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 -5.786 -2.584 6.604 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 -6.228 -0.985 5.407 0.00 0.00 +0.081 C ATOM 57 C LIG 1 -5.942 -0.561 3.961 0.00 0.00 +0.018 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 1 31 TORSDOF 18