REMARK Name = BDB050928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -3.215 -0.849 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.136 -2.399 -0.488 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.816 -2.891 0.600 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.581 -3.814 0.954 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.514 -1.429 -1.147 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.032 -2.297 1.168 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.862 -2.270 2.709 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.365 -0.982 3.394 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.883 -0.802 3.269 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.401 0.400 4.058 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.966 0.351 5.518 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.452 0.220 5.638 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.939 -0.998 4.874 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.268 -3.137 0.740 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 4.013 -4.521 1.045 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.876 -4.975 1.034 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.589 -3.022 -0.751 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.147 -1.656 -1.084 0.00 0.00 +0.216 C ATOM 19 N LIG 1 4.803 -1.200 -2.339 0.00 0.00 -0.315 N ATOM 20 H LIG 1 3.999 -1.628 -2.779 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.883 -1.042 -0.318 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.173 0.135 -2.779 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 4.224 1.201 -2.227 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 2.847 1.149 -2.900 0.00 0.00 +0.023 C BRANCH 24 25 ATOM 25 C LIG 1 1.791 1.951 -2.145 0.00 0.00 +0.123 C BRANCH 25 26 ATOM 26 N LIG 1 2.006 3.380 -2.183 0.00 0.00 -0.337 N ATOM 27 C LIG 1 1.656 4.213 -3.206 0.00 0.00 +0.199 A ATOM 28 N LIG 1 1.958 5.463 -2.930 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 2.498 5.433 -1.670 0.00 0.00 +0.130 A ATOM 30 C LIG 1 2.537 4.147 -1.185 0.00 0.00 +0.106 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -1.086 -2.330 -1.509 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -0.912 -2.140 -2.486 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -1.768 -1.390 -0.759 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -1.640 -1.336 0.468 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.732 -0.448 -1.527 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N LIG 1 -3.062 0.644 -0.604 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -2.274 1.101 -0.161 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.245 0.667 0.099 0.00 0.00 +0.214 C ATOM 39 O LIG 1 -5.181 -0.097 -0.104 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.263 1.750 1.157 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C LIG 1 -5.627 1.876 1.851 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -5.519 2.820 3.030 0.00 0.00 -0.017 A ATOM 43 C LIG 1 -5.981 4.114 2.795 0.00 0.00 +0.092 A ATOM 44 C LIG 1 -5.944 5.123 3.741 0.00 0.00 +0.027 A ATOM 45 C LIG 1 -5.391 4.816 4.982 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -4.909 3.523 5.246 0.00 0.00 +0.000 A ATOM 47 S LIG 1 -6.691 4.251 1.204 0.00 0.00 -0.002 S ATOM 48 O LIG 1 -8.047 4.733 1.359 0.00 0.00 -0.169 OA ATOM 49 O LIG 1 -5.722 4.874 0.329 0.00 0.00 -0.169 OA ATOM 50 C LIG 1 -4.971 2.519 4.271 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -6.709 2.476 0.925 0.00 0.00 +0.180 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 52 ATOM 52 C LIG 1 -2.116 0.111 -2.819 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -3.015 1.077 -3.558 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -4.117 0.607 -4.285 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -4.945 1.497 -4.969 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.683 2.865 -4.928 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.596 3.343 -4.199 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.765 2.455 -3.516 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 35 52 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 59 ATOM 59 C LIG 1 0.279 -4.396 -1.746 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -0.159 -6.700 -2.640 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -0.762 -5.532 -1.849 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -2.070 -5.099 -2.509 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22