REMARK Name = BDB043617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.518 -0.238 -1.131 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.515 -1.651 -0.500 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.721 -2.075 0.515 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.843 -3.082 0.614 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.219 -2.532 -1.021 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -0.395 -1.574 1.345 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.023 -0.434 2.292 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -0.699 -0.426 3.658 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -0.348 -1.665 4.508 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.411 -1.420 6.017 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.456 -0.375 6.378 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.154 0.976 5.729 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.366 0.864 4.422 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.736 -1.307 0.600 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -1.600 -0.402 -0.490 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.417 0.490 -0.122 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.496 -2.559 0.133 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -1.617 -3.663 -0.423 0.00 0.00 +0.218 C ATOM 19 N LIG 1 -1.502 -3.820 -1.788 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -0.500 -4.752 -2.315 0.00 0.00 +0.139 C ATOM 21 C LIG 1 0.126 -4.199 -3.608 0.00 0.00 +0.137 C ATOM 22 O LIG 1 -0.852 -3.962 -4.643 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 -2.190 -3.779 -4.171 0.00 0.00 +0.179 C ATOM 24 C LIG 1 -2.283 -3.100 -2.800 0.00 0.00 +0.136 C ATOM 25 O LIG 1 -1.002 -4.388 0.368 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 1.195 -5.122 -4.206 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 2.430 -5.263 -3.320 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 3.430 -6.103 -3.977 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 3.734 -5.652 -4.839 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 4.256 -6.155 -3.381 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 1.227 0.833 -0.189 0.00 0.00 -0.304 N ATOM 32 H LIG 1 1.662 0.683 0.712 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.105 2.160 -0.540 0.00 0.00 +0.217 C ATOM 34 O LIG 1 1.075 2.586 -1.691 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 1.029 3.091 0.669 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -0.070 4.138 0.446 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 -1.460 3.513 0.528 0.00 0.00 +0.216 C ATOM 38 N LIG 1 -2.540 4.386 0.501 0.00 0.00 -0.297 N ATOM 39 C LIG 1 -2.455 5.774 0.025 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -3.588 6.638 0.588 0.00 0.00 +0.179 C ATOM 41 O LIG 1 -4.866 6.042 0.335 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -4.952 4.761 0.974 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -3.886 3.805 0.433 0.00 0.00 +0.136 C ATOM 44 O LIG 1 -1.611 2.293 0.630 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 45 ATOM 45 C LIG 1 2.399 3.754 0.896 0.00 0.00 +0.049 C BRANCH 45 46 ATOM 46 C LIG 1 3.411 2.770 1.462 0.00 0.00 -0.039 A ATOM 47 C LIG 1 4.361 2.076 0.657 0.00 0.00 -0.015 A ATOM 48 C LIG 1 5.194 1.109 1.276 0.00 0.00 -0.018 A ATOM 49 C LIG 1 6.127 0.387 0.513 0.00 0.00 +0.008 A ATOM 50 C LIG 1 6.255 0.603 -0.857 0.00 0.00 +0.001 A ATOM 51 C LIG 1 5.455 1.547 -1.480 0.00 0.00 +0.001 A ATOM 52 C LIG 1 5.084 0.862 2.652 0.00 0.00 +0.008 A ATOM 53 C LIG 1 4.163 1.554 3.432 0.00 0.00 +0.001 A ATOM 54 C LIG 1 4.523 2.274 -0.735 0.00 0.00 +0.009 A ATOM 55 C LIG 1 3.333 2.498 2.842 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 35 45 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 56 ATOM 56 C LIG 1 0.655 -0.269 -2.406 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 1.536 -0.356 -3.662 0.00 0.00 +0.004 C BRANCH 57 58 ATOM 58 C LIG 1 0.739 -0.503 -4.963 0.00 0.00 +0.019 C BRANCH 58 59 ATOM 59 C LIG 1 0.364 0.830 -5.611 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N LIG 1 -0.607 1.594 -4.846 0.00 0.00 -0.327 N ATOM 61 H LIG 1 -0.219 2.110 -4.068 0.00 0.00 +0.148 HD BRANCH 60 62 ATOM 62 C LIG 1 -1.965 1.468 -4.884 0.00 0.00 +0.130 C ATOM 63 S LIG 1 -2.844 0.428 -5.850 0.00 0.00 -0.019 S BRANCH 62 65 ATOM 64 C LIG 1 -2.146 3.254 -3.114 0.00 0.00 +0.127 C ATOM 65 N LIG 1 -2.663 2.302 -4.065 0.00 0.00 -0.330 N ATOM 66 H LIG 1 -3.664 2.146 -4.080 0.00 0.00 +0.147 HD ENDBRANCH 62 65 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 24