REMARK Name = BDB055247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 -0.382 -0.995 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.374 -0.722 -0.283 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.412 -1.645 0.131 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.226 0.247 0.196 0.00 0.00 +0.232 C ATOM 5 O LIG 1 1.968 1.450 0.086 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.574 -0.208 0.808 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N LIG 1 3.926 0.810 1.832 0.00 0.00 -0.178 NA ATOM 8 H LIG 1 3.285 1.604 1.919 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 S LIG 1 5.532 1.192 2.126 0.00 0.00 +0.060 S ATOM 10 O LIG 1 5.532 2.223 3.139 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 6.199 -0.077 2.318 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 6.137 1.943 0.621 0.00 0.00 +0.113 A ATOM 13 C LIG 1 7.499 1.808 0.211 0.00 0.00 +0.010 A ATOM 14 C LIG 1 7.879 2.365 -1.044 0.00 0.00 +0.005 A ATOM 15 C LIG 1 9.222 2.242 -1.518 0.00 0.00 +0.037 A ATOM 16 C LIG 1 10.177 1.592 -0.724 0.00 0.00 +0.024 A ATOM 17 C LIG 1 9.832 1.072 0.514 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.901 3.042 -1.807 0.00 0.00 +0.010 A ATOM 19 C LIG 1 5.594 3.210 -1.363 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.520 1.183 0.972 0.00 0.00 +0.010 A ATOM 21 C LIG 1 5.212 2.669 -0.146 0.00 0.00 +0.029 A BRANCH 15 22 ATOM 22 N LIG 1 9.583 2.815 -2.771 0.00 0.00 -0.336 N ATOM 23 C LIG 1 10.326 1.908 -3.650 0.00 0.00 +0.129 C ATOM 24 C LIG 1 10.226 4.119 -2.574 0.00 0.00 +0.129 C ENDBRANCH 15 22 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 3.629 -1.637 1.368 0.00 0.00 +0.084 C BRANCH 25 26 ATOM 26 C LIG 1 2.700 -1.966 2.492 0.00 0.00 +0.037 A ATOM 27 N LIG 1 2.515 -3.262 2.918 0.00 0.00 -0.348 N ATOM 28 H LIG 1 2.976 -4.086 2.558 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 1.618 -3.240 3.946 0.00 0.00 +0.196 A ATOM 30 N LIG 1 1.231 -2.017 4.215 0.00 0.00 -0.244 NA ATOM 31 C LIG 1 1.929 -1.214 3.354 0.00 0.00 +0.133 A ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -0.953 0.224 -0.059 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 -2.135 0.516 -0.801 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -1.958 1.314 -1.332 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -1.334 -0.551 1.217 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -2.006 -1.930 1.061 0.00 0.00 +0.080 C BRANCH 36 39 ATOM 37 N LIG 1 -4.269 -1.024 0.608 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -3.963 -0.221 1.149 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -3.295 -1.920 0.233 0.00 0.00 +0.217 C ATOM 40 O LIG 1 -3.452 -2.728 -0.683 0.00 0.00 -0.275 OA BRANCH 37 41 ATOM 41 C LIG 1 -5.395 -0.738 -0.278 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 -5.450 0.789 -0.514 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -6.170 1.170 -1.625 0.00 0.00 -0.308 N ATOM 44 H LIG 1 -6.790 0.498 -2.059 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -4.923 1.597 0.252 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -6.480 2.562 -1.874 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 -7.780 2.954 -1.211 0.00 0.00 +0.058 A ATOM 48 N LIG 1 -8.928 2.538 -1.811 0.00 0.00 -0.258 NA ATOM 49 C LIG 1 -10.092 2.872 -1.211 0.00 0.00 +0.111 A ATOM 50 C LIG 1 -10.174 3.585 -0.027 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -8.991 3.978 0.586 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -7.775 3.660 -0.010 0.00 0.00 +0.025 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 53 ATOM 53 C LIG 1 -6.754 -1.294 0.216 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -6.692 -2.805 0.464 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 -6.668 -0.608 2.731 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -7.404 -0.547 1.403 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 41 53 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 57 ATOM 57 C LIG 1 -2.170 -2.658 2.426 0.00 0.00 -0.005 C ATOM 58 C LIG 1 -2.598 -4.117 2.237 0.00 0.00 +0.008 C ATOM 59 C LIG 1 -3.097 -1.974 3.429 0.00 0.00 +0.008 C ENDBRANCH 36 57 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 60 ATOM 60 C LIG 1 -0.336 -1.567 -1.865 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.397 -1.706 -3.220 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.284 -2.793 -4.058 0.00 0.00 +0.007 C ATOM 63 C LIG 1 1.885 -2.028 -3.079 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 22