REMARK Name = BDB055582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.974 1.349 -1.073 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.679 2.799 -1.025 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -0.651 3.116 -0.045 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 0.454 3.321 -1.682 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.112 4.467 -1.171 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.226 5.021 -1.824 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.664 4.483 -3.029 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.988 3.402 -3.584 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.888 2.839 -2.924 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 0.662 5.069 0.113 0.00 0.00 +0.195 C ATOM 11 O LIG 1 0.380 4.325 1.052 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 0.528 6.540 0.275 0.00 0.00 +0.022 A ATOM 13 C LIG 1 0.689 7.089 1.553 0.00 0.00 +0.012 A ATOM 14 C LIG 1 0.555 8.465 1.746 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.250 9.294 0.666 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.071 8.749 -0.606 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.203 7.373 -0.803 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.251 0.587 0.064 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 3.960 0.005 -0.750 0.00 0.00 +0.121 A ATOM 20 C LIG 1 3.000 -0.809 -1.355 0.00 0.00 +0.046 A ATOM 21 C LIG 1 1.641 -0.635 -1.087 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.221 0.363 -0.200 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.186 1.167 0.417 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.547 0.991 0.143 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 5.246 -0.281 -1.111 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 6.309 0.535 -0.612 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 6.797 0.059 0.757 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 5.718 -3.124 1.091 0.00 0.00 +0.088 C ATOM 29 C LIG 1 7.035 -2.525 0.814 0.00 0.00 +0.126 A ATOM 30 C LIG 1 7.516 -1.241 0.676 0.00 0.00 +0.086 A ATOM 31 N LIG 1 8.870 -1.282 0.427 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 9.160 -2.570 0.413 0.00 0.00 +0.228 A ATOM 33 O LIG 1 8.083 -3.385 0.646 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 10.445 -3.225 0.179 0.00 0.00 +0.037 A ATOM 35 C LIG 1 11.570 -2.451 -0.142 0.00 0.00 +0.013 A ATOM 36 C LIG 1 12.809 -3.051 -0.380 0.00 0.00 +0.001 A ATOM 37 C LIG 1 12.940 -4.435 -0.293 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.835 -5.219 0.030 0.00 0.00 +0.001 A ATOM 39 C LIG 1 10.594 -4.618 0.262 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -2.508 1.165 -0.944 0.00 0.00 +0.126 C BRANCH 40 41 ATOM 41 N LIG 1 -3.076 1.832 0.222 0.00 0.00 -0.314 N ATOM 42 H LIG 1 -2.749 2.777 0.398 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -4.304 1.600 0.775 0.00 0.00 +0.213 C ATOM 44 O LIG 1 -4.792 2.434 1.535 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.988 0.294 0.431 0.00 0.00 +0.100 C BRANCH 45 46 ATOM 46 C LIG 1 -6.326 0.151 1.153 0.00 0.00 +0.044 C BRANCH 46 47 ATOM 47 C LIG 1 -6.983 -1.170 0.836 0.00 0.00 -0.047 A ATOM 48 C LIG 1 -6.705 -2.303 1.610 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -7.290 -3.533 1.302 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -8.174 -3.644 0.227 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -8.434 -2.522 -0.563 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.847 -1.291 -0.258 0.00 0.00 +0.005 A BRANCH 50 53 ATOM 53 S LIG 1 -8.888 -5.221 -0.192 0.00 0.00 -0.108 S BRANCH 53 54 ATOM 54 C LIG 1 -10.472 -5.240 0.810 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -10.159 -5.164 2.309 0.00 0.00 +0.034 C ATOM 56 C LIG 1 -11.402 -4.104 0.377 0.00 0.00 +0.034 C BRANCH 54 57 ATOM 57 C LIG 1 -11.220 -6.564 0.546 0.00 0.00 +0.321 C ATOM 58 O LIG 1 -12.166 -6.954 1.220 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O LIG 1 -10.790 -7.274 -0.524 0.00 0.00 -0.480 OA ATOM 60 H LIG 1 -10.007 -6.850 -0.936 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 20