REMARK Name = BDB043618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.091 1.812 -0.823 0.00 0.00 +0.162 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.613 -0.070 -1.301 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.127 -0.497 -0.509 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.055 1.095 -1.789 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.275 1.528 -2.918 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.423 -0.959 -2.144 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.531 -1.643 -1.296 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.382 -2.420 -2.142 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.012 -2.885 -1.548 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.393 -0.599 -0.569 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.080 -0.344 1.139 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.675 0.578 1.251 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.419 -1.248 0.335 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.668 -2.450 0.312 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.058 -0.782 2.114 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 7.993 0.355 2.560 0.00 0.00 +0.003 C ATOM 17 C LIG 1 8.637 -0.015 3.902 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 8.614 1.195 0.201 0.00 0.00 +0.004 C ATOM 19 C LIG 1 9.108 0.666 1.539 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 1.467 -1.950 -2.853 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.054 -2.840 -3.966 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.745 -2.033 -5.065 0.00 0.00 +0.007 C ATOM 23 C LIG 1 0.941 -3.692 -4.584 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 -1.177 1.079 -0.731 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.910 1.378 -1.364 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.333 -0.119 -0.072 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -0.400 -0.678 0.498 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.759 -0.665 -0.104 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -2.751 -2.152 0.317 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -3.883 -2.975 -0.272 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -3.925 -3.349 -1.647 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.044 -4.082 -2.120 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.124 -4.456 -3.472 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -4.113 -4.122 -4.370 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.005 -3.416 -3.925 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.073 -4.439 -1.238 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.011 -4.093 0.107 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.909 -3.040 -2.583 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.923 -3.374 0.587 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.617 0.236 0.816 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.119 0.028 0.754 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.921 -0.236 1.908 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -7.322 -0.401 1.737 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -8.148 -0.673 2.841 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -7.620 -0.785 4.125 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -6.257 -0.626 4.319 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.895 -0.295 0.463 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.111 -0.021 -0.651 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.422 -0.355 3.230 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -5.740 0.148 -0.505 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 0.764 2.144 0.524 0.00 0.00 +0.058 C BRANCH 51 52 ATOM 52 C LIG 1 -0.119 2.955 1.440 0.00 0.00 -0.027 C ATOM 53 C LIG 1 0.169 4.200 1.854 0.00 0.00 -0.013 C BRANCH 53 54 ATOM 54 C LIG 1 -0.700 5.007 2.766 0.00 0.00 +0.130 C BRANCH 54 55 ATOM 55 N LIG 1 -1.147 6.172 2.034 0.00 0.00 -0.323 N ATOM 56 H LIG 1 -1.928 6.023 1.405 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 -0.559 7.387 1.868 0.00 0.00 +0.130 C ATOM 58 S LIG 1 -1.246 8.425 0.755 0.00 0.00 -0.019 S BRANCH 57 59 ATOM 59 N LIG 1 0.558 7.635 2.609 0.00 0.00 -0.330 N ATOM 60 H LIG 1 0.719 7.036 3.404 0.00 0.00 +0.147 HD ATOM 61 C LIG 1 1.302 8.880 2.618 0.00 0.00 +0.127 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 23