REMARK Name = BDB043416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.514 0.897 -0.324 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.957 -0.075 -1.124 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.160 -0.046 -2.114 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.058 1.192 0.779 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.323 -0.705 -0.800 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.330 -2.216 -1.138 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.174 -2.761 -2.494 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.708 -2.888 -2.563 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.159 -3.557 -3.862 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.599 -2.844 -5.088 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.078 -2.723 -5.021 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.368 -2.038 -3.729 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.525 0.081 -1.413 0.00 0.00 +0.145 C BRANCH 13 14 ATOM 14 O LIG 1 1.091 0.807 -2.583 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 0.985 1.742 -2.329 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.180 1.067 -0.423 0.00 0.00 +0.110 C BRANCH 16 17 ATOM 17 S LIG 1 3.245 0.270 0.825 0.00 0.00 -0.082 S BRANCH 17 18 ATOM 18 C LIG 1 4.673 0.046 -0.113 0.00 0.00 +0.210 A ATOM 19 N LIG 1 5.745 0.887 -0.121 0.00 0.00 -0.211 N ATOM 20 N LIG 1 6.640 0.453 -1.034 0.00 0.00 -0.043 NA ATOM 21 N LIG 1 6.124 -0.669 -1.520 0.00 0.00 -0.022 NA ATOM 22 N LIG 1 4.894 -0.925 -0.969 0.00 0.00 -0.102 NA BRANCH 19 23 ATOM 23 C LIG 1 5.977 2.129 0.569 0.00 0.00 +0.243 C BRANCH 23 24 ATOM 24 C LIG 1 7.120 2.001 1.548 0.00 0.00 +0.235 C ATOM 25 N LIG 1 8.376 1.989 0.970 0.00 0.00 -0.313 N ATOM 26 H LIG 1 8.446 1.748 -0.016 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 6.939 1.944 2.761 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 9.575 1.839 1.777 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 9.803 0.383 2.230 0.00 0.00 +0.103 C BRANCH 29 30 ATOM 30 N LIG 1 11.090 0.199 2.924 0.00 0.00 -0.297 NA ATOM 31 C LIG 1 11.450 -1.236 3.020 0.00 0.00 +0.112 C ATOM 32 C LIG 1 10.629 -2.023 4.054 0.00 0.00 +0.175 C ATOM 33 O LIG 1 10.727 -1.428 5.353 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.281 -0.066 5.318 0.00 0.00 +0.175 C ATOM 35 C LIG 1 11.086 0.759 4.297 0.00 0.00 +0.112 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 36 ATOM 36 C LIG 1 -2.752 1.613 -0.917 0.00 0.00 +0.165 C BRANCH 36 38 ATOM 37 C LIG 1 -4.476 2.283 0.834 0.00 0.00 +0.234 C ATOM 38 N LIG 1 -3.339 2.492 0.104 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.669 3.033 0.643 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -4.624 2.922 1.879 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -5.588 1.369 0.281 0.00 0.00 +0.166 C BRANCH 41 43 ATOM 42 C LIG 1 -6.488 -0.206 1.941 0.00 0.00 +0.401 C ATOM 43 N LIG 1 -6.481 1.036 1.384 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -6.740 1.779 2.022 0.00 0.00 +0.153 HD ATOM 45 O LIG 1 -5.961 -1.189 1.445 0.00 0.00 -0.226 OA BRANCH 42 46 ATOM 46 O LIG 1 -7.163 -0.160 3.111 0.00 0.00 -0.445 OA BRANCH 46 48 ATOM 47 C LIG 1 -8.144 -0.909 5.132 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -7.337 -1.360 3.905 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -8.152 -2.414 3.148 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -5.989 -1.912 4.385 0.00 0.00 +0.055 C ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 41 43 BRANCH 41 51 ATOM 51 C LIG 1 -6.323 2.111 -0.847 0.00 0.00 +0.067 C BRANCH 51 52 ATOM 52 C LIG 1 -7.351 1.339 -1.649 0.00 0.00 -0.045 A ATOM 53 C LIG 1 -8.296 2.064 -2.396 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -9.239 1.411 -3.191 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -9.248 0.021 -3.260 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -8.316 -0.712 -2.532 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -7.370 -0.059 -1.738 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 41 51 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 58 ATOM 58 C LIG 1 -2.448 2.383 -2.214 0.00 0.00 +0.086 C BRANCH 58 59 ATOM 59 C LIG 1 -1.241 3.265 -2.213 0.00 0.00 +0.038 A ATOM 60 N LIG 1 -0.708 3.757 -3.386 0.00 0.00 -0.348 N ATOM 61 H LIG 1 -1.068 3.615 -4.321 0.00 0.00 +0.166 HD ATOM 62 C LIG 1 0.431 4.442 -3.075 0.00 0.00 +0.196 A ATOM 63 N LIG 1 0.651 4.434 -1.781 0.00 0.00 -0.244 NA ATOM 64 C LIG 1 -0.414 3.770 -1.230 0.00 0.00 +0.133 A ENDBRANCH 58 59 ENDBRANCH 36 58 ENDBRANCH 1 36 TORSDOF 23