REMARK Name = BDB043589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 1.960 -0.009 0.00 0.00 +0.160 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.352 1.353 -0.358 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.454 1.683 0.599 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.063 1.192 -0.818 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.227 0.506 -1.797 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.425 0.449 -0.775 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.503 0.375 0.348 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.805 0.403 1.621 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.185 -0.349 1.643 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.350 -0.901 0.318 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.361 -1.934 -0.519 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.881 -2.798 -0.301 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.644 -0.756 -0.453 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.025 0.294 -0.955 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.590 -2.014 -1.285 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.439 -3.237 -0.896 0.00 0.00 +0.003 C ATOM 17 C LIG 1 9.597 -3.383 -1.887 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 9.699 -4.343 1.046 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.940 -3.116 0.558 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.954 0.702 -2.203 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.266 2.137 -2.691 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.034 2.824 -3.289 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.936 3.052 -1.671 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.214 1.142 -0.067 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -2.597 1.008 -0.997 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.332 0.068 0.797 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -1.536 -0.139 1.707 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.477 -0.875 0.454 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.122 -1.415 1.750 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.837 -0.431 2.673 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -5.161 -0.812 4.015 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.834 0.117 4.853 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.155 -0.224 6.179 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.831 -1.475 6.699 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.184 -2.403 5.896 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.186 1.378 4.359 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.895 1.734 3.047 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.857 -2.076 4.576 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -5.234 0.837 2.212 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.869 -2.009 -0.402 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -3.909 -2.829 -1.146 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.503 -2.389 -2.364 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -5.503 -3.199 -2.963 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.120 -2.789 -4.158 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.761 -1.595 -4.779 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.775 -0.796 -4.217 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.874 -4.412 -2.366 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -5.274 -4.842 -1.187 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.155 -1.189 -3.028 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.299 -4.057 -0.582 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -1.252 3.347 -0.598 0.00 0.00 +0.050 C BRANCH 51 52 ATOM 52 C LIG 1 -0.200 4.354 -0.133 0.00 0.00 +0.105 C BRANCH 52 53 ATOM 53 N LIG 1 -0.463 5.687 -0.647 0.00 0.00 -0.327 N ATOM 54 H LIG 1 -0.009 5.904 -1.529 0.00 0.00 +0.148 HD BRANCH 53 55 ATOM 55 C LIG 1 -1.433 6.570 -0.356 0.00 0.00 +0.130 C ATOM 56 S LIG 1 -1.708 7.820 -1.429 0.00 0.00 -0.019 S BRANCH 55 57 ATOM 57 N LIG 1 -2.199 6.493 0.746 0.00 0.00 -0.330 N ATOM 58 H LIG 1 -2.848 7.268 0.804 0.00 0.00 +0.147 HD ATOM 59 C LIG 1 -1.940 5.819 1.998 0.00 0.00 +0.127 C ENDBRANCH 55 57 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22