REMARK Name = BDB043155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.909 -0.653 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.374 0.267 -1.143 0.00 0.00 +0.219 C ATOM 3 N LIG 1 -1.239 0.100 -0.396 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.119 0.611 0.476 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.566 -0.304 -2.212 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.319 1.324 -0.582 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 -2.716 2.701 -0.925 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -3.489 3.860 -0.342 0.00 0.00 -0.047 A ATOM 9 C LIG 1 -3.459 4.118 1.034 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -4.203 5.171 1.570 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.977 5.976 0.737 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.001 5.736 -0.634 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.257 4.686 -1.172 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.721 1.153 -1.171 0.00 0.00 +0.179 C BRANCH 14 15 ATOM 15 S LIG 1 -5.569 -0.317 -0.582 0.00 0.00 -0.025 S ATOM 16 O LIG 1 -6.431 -0.759 -1.665 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -4.585 -1.228 -0.023 0.00 0.00 -0.174 OA BRANCH 15 19 ATOM 18 C LIG 1 -7.770 1.146 0.276 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -6.662 0.214 0.790 0.00 0.00 +0.079 C ATOM 20 C LIG 1 -5.853 0.920 1.885 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -7.320 -1.046 1.384 0.00 0.00 +0.035 C ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.800 -0.802 0.509 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.695 -1.846 0.619 0.00 0.00 -0.308 N ATOM 24 H LIG 1 1.741 -2.537 -0.117 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.758 0.129 1.313 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.710 -1.899 1.676 0.00 0.00 +0.102 C BRANCH 26 27 ATOM 27 C LIG 1 3.930 -0.952 1.445 0.00 0.00 +0.135 C BRANCH 27 28 ATOM 28 O LIG 1 5.085 -1.439 2.127 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 5.650 -0.659 2.298 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 4.258 -0.684 -0.033 0.00 0.00 +0.044 C BRANCH 30 31 ATOM 31 C LIG 1 5.612 -0.025 -0.329 0.00 0.00 +0.078 C BRANCH 31 32 ATOM 32 S LIG 1 6.120 1.372 0.732 0.00 0.00 -0.106 S BRANCH 32 33 ATOM 33 C LIG 1 4.931 2.589 0.218 0.00 0.00 +0.097 A ATOM 34 N LIG 1 3.650 2.376 0.586 0.00 0.00 -0.249 NA ATOM 35 C LIG 1 2.739 3.305 0.223 0.00 0.00 +0.112 A ATOM 36 C LIG 1 3.049 4.442 -0.505 0.00 0.00 +0.020 A ATOM 37 C LIG 1 4.375 4.645 -0.870 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.337 3.707 -0.500 0.00 0.00 +0.035 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 2.999 -3.362 2.096 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 3.551 -4.354 1.045 0.00 0.00 -0.009 C ATOM 41 C LIG 1 3.244 -5.797 1.496 0.00 0.00 +0.003 C ATOM 42 C LIG 1 3.625 -6.836 0.439 0.00 0.00 +0.000 C ATOM 43 C LIG 1 4.777 -6.393 -0.459 0.00 0.00 +0.000 C ATOM 44 C LIG 1 5.745 -5.478 0.277 0.00 0.00 +0.000 C ATOM 45 C LIG 1 5.066 -4.210 0.809 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 46 ATOM 46 C LIG 1 0.461 -0.857 -2.039 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.607 0.505 -2.633 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -0.340 1.034 -3.477 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.223 0.595 -3.717 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.065 2.290 -3.820 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.223 2.585 -3.279 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.580 1.475 -2.554 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19