REMARK Name = BDB044806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 1.130 -1.113 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.209 1.547 -1.707 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.841 1.640 -2.648 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.356 1.086 -0.732 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.753 0.678 0.361 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.663 1.664 -1.531 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.318 0.242 -1.496 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.248 -0.270 -0.147 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.350 -0.056 0.198 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.781 0.194 -1.930 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.413 -1.894 -0.881 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.893 -1.501 -0.100 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.256 -1.236 -2.080 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.491 -1.730 -3.179 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.808 -3.286 -0.814 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 5.599 -4.242 -0.749 0.00 0.00 +0.003 C ATOM 17 C LIG 1 4.905 -4.140 0.616 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 4.970 -6.723 -1.015 0.00 0.00 +0.004 C ATOM 19 C LIG 1 6.076 -5.677 -1.048 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 4.226 2.607 -2.614 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.542 3.992 -2.712 0.00 0.00 -0.015 C ATOM 22 C LIG 1 3.579 4.762 -1.393 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.213 4.818 -3.815 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 -0.907 0.401 -0.116 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -0.421 0.143 0.737 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.153 -0.100 -0.402 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -2.696 0.083 -1.489 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.823 -0.909 0.700 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -1.992 -2.178 0.985 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -2.832 -3.439 1.107 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -3.434 -4.068 -0.023 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -4.231 -5.224 0.183 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -4.846 -5.862 -0.907 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -4.684 -5.382 -2.204 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.902 -4.259 -2.428 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.405 -5.733 1.477 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -3.799 -5.125 2.571 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.286 -3.612 -1.354 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -3.014 -3.992 2.385 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.042 0.002 1.927 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -3.955 -0.586 2.985 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -3.514 -0.972 4.287 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.462 -1.539 5.181 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.069 -1.950 6.465 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -2.751 -1.811 6.892 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -1.810 -1.256 6.039 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.797 -1.699 4.787 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -6.220 -1.308 3.522 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -2.184 -0.843 4.758 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -5.309 -0.754 2.633 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 -0.629 2.574 -1.302 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -0.614 3.405 -0.010 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -0.911 4.889 -0.248 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -2.310 5.153 -0.797 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 -2.554 6.587 -0.934 0.00 0.00 -0.327 N ATOM 56 H LIG 1 -2.188 7.157 -0.181 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 -3.663 7.144 -1.549 0.00 0.00 +0.130 C ATOM 58 S LIG 1 -4.872 6.291 -2.322 0.00 0.00 -0.019 S BRANCH 57 59 ATOM 59 N LIG 1 -3.614 8.520 -1.426 0.00 0.00 -0.330 N ATOM 60 H LIG 1 -2.686 8.899 -1.293 0.00 0.00 +0.147 HD ATOM 61 C LIG 1 -4.590 9.443 -1.974 0.00 0.00 +0.127 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24