REMARK Name = BDB043585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.419 0.782 -1.040 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.949 0.384 -0.508 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.100 1.283 -0.951 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.700 -0.189 -0.612 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.493 -1.387 -0.416 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.148 -0.426 -0.278 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.642 -0.980 -1.648 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.034 0.086 -2.524 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.955 0.334 -2.286 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.702 -2.086 -1.564 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.910 -2.564 -0.700 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.588 -3.525 -0.668 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.091 -1.593 -1.230 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.450 -0.439 -1.442 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 8.289 -2.292 -0.342 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 9.239 -2.333 -1.552 0.00 0.00 +0.003 C ATOM 17 C LIG 1 9.258 -3.732 -2.181 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 10.809 -0.481 -0.724 0.00 0.00 +0.004 C ATOM 19 C LIG 1 10.676 -1.932 -1.165 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 4.186 0.410 0.495 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.678 1.019 1.823 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.785 1.870 2.455 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.219 -0.049 2.817 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 -1.688 0.169 -0.653 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.775 -0.811 -0.903 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.344 0.576 0.490 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -2.036 1.590 1.107 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.460 -0.367 0.928 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.540 0.412 1.712 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -5.943 0.131 1.194 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -6.441 0.704 -0.012 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -7.743 0.348 -0.449 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -8.261 0.887 -1.638 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -7.518 1.782 -2.405 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.247 2.151 -1.989 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.518 -0.542 0.308 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -8.030 -1.082 1.494 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.715 1.620 -0.811 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -6.755 -0.746 1.934 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.796 -1.494 1.750 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -3.719 -2.637 2.130 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.120 -2.911 3.472 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.988 -4.011 3.710 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -5.412 -4.311 5.015 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -4.999 -3.543 6.100 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.155 -2.463 5.892 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.431 -4.802 2.641 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -5.031 -4.530 1.338 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.722 -2.152 4.600 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.181 -3.460 1.086 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 -0.353 1.013 -2.554 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.441 1.946 -3.101 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -1.365 3.366 -2.538 0.00 0.00 +0.022 C BRANCH 53 54 ATOM 54 C LIG 1 -2.410 4.271 -3.188 0.00 0.00 +0.121 C BRANCH 54 55 ATOM 55 N LIG 1 -2.325 5.638 -2.705 0.00 0.00 -0.353 N ATOM 56 C LIG 1 -2.971 6.129 -1.602 0.00 0.00 +0.085 A ATOM 57 C LIG 1 -2.650 7.463 -1.482 0.00 0.00 +0.019 A ATOM 58 C LIG 1 -1.783 7.787 -2.553 0.00 0.00 +0.019 A ATOM 59 C LIG 1 -1.601 6.640 -3.295 0.00 0.00 +0.085 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22