REMARK Name = BDB055255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.222 -1.112 2.002 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.863 -2.099 1.045 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.839 -2.736 1.830 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.094 -1.113 0.934 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.059 -0.310 -0.003 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.027 -2.152 0.149 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.094 -1.066 0.515 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.515 0.235 0.547 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -1.726 0.244 -0.034 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.815 -1.329 1.851 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -4.736 -0.211 2.423 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -6.110 0.040 0.420 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -6.595 -0.771 0.785 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -5.326 0.711 1.346 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -5.161 1.925 1.305 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -6.846 0.811 -0.579 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -8.185 1.273 0.047 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.821 2.387 -0.430 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -9.646 2.606 0.116 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.747 0.628 0.938 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.214 3.492 -1.162 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 C LIG 1 -8.342 3.362 -2.651 0.00 0.00 +0.079 A ATOM 23 N LIG 1 -7.347 3.956 -3.423 0.00 0.00 -0.142 N ATOM 24 O LIG 1 -6.374 4.577 -2.895 0.00 0.00 -0.164 OA ATOM 25 C LIG 1 -7.429 3.869 -4.806 0.00 0.00 +0.133 A ATOM 26 C LIG 1 -8.487 3.226 -5.443 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -9.495 2.663 -4.673 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -9.433 2.737 -3.284 0.00 0.00 +0.026 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 29 ATOM 29 C LIG 1 -7.051 0.034 -1.905 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -5.815 0.218 -2.800 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 -8.644 -1.825 -1.078 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -7.346 -1.477 -1.787 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 16 29 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 33 ATOM 33 C LIG 1 -4.114 0.521 3.650 0.00 0.00 -0.005 C ATOM 34 C LIG 1 -5.146 1.386 4.385 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -2.857 1.340 3.357 0.00 0.00 +0.008 C ENDBRANCH 11 33 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C LIG 1 -2.563 -3.595 0.102 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -3.757 -3.840 -0.842 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -4.176 -5.312 -0.776 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.448 -3.461 -2.291 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 40 ATOM 40 N LIG 1 2.152 0.024 1.743 0.00 0.00 -0.291 N ATOM 41 C LIG 1 3.326 -0.260 1.046 0.00 0.00 +0.237 C ATOM 42 O LIG 1 3.692 -1.430 0.866 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 1.640 1.380 1.958 0.00 0.00 +0.133 C BRANCH 41 44 ATOM 44 C LIG 1 4.172 0.905 0.473 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N LIG 1 5.535 0.408 0.255 0.00 0.00 -0.302 N ATOM 46 H LIG 1 5.586 -0.410 -0.344 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 6.508 0.542 1.223 0.00 0.00 +0.234 C ATOM 48 O LIG 1 6.349 1.217 2.236 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 7.798 -0.244 0.910 0.00 0.00 +0.162 C ATOM 50 N LIG 1 8.950 0.242 1.667 0.00 0.00 -0.290 N ATOM 51 C LIG 1 9.706 1.363 1.409 0.00 0.00 +0.216 C ATOM 52 O LIG 1 10.725 1.617 2.050 0.00 0.00 -0.276 OA ATOM 53 C LIG 1 9.324 -0.682 2.722 0.00 0.00 +0.108 C ATOM 54 C LIG 1 8.174 -1.676 2.791 0.00 0.00 +0.021 C ATOM 55 C LIG 1 7.649 -1.699 1.356 0.00 0.00 +0.033 C BRANCH 51 56 ATOM 56 C LIG 1 9.204 2.278 0.300 0.00 0.00 +0.098 C BRANCH 56 57 ATOM 57 C LIG 1 10.135 3.463 0.032 0.00 0.00 +0.038 C BRANCH 57 58 ATOM 58 C LIG 1 11.434 3.067 -0.661 0.00 0.00 +0.172 C BRANCH 58 59 ATOM 59 O LIG 1 11.137 2.486 -1.922 0.00 0.00 -0.297 OA BRANCH 59 60 ATOM 60 P LIG 1 12.214 2.692 -3.084 0.00 0.00 +0.406 P ATOM 61 O LIG 1 13.624 2.330 -2.780 0.00 0.00 -0.129 OA BRANCH 60 62 ATOM 62 O LIG 1 12.014 4.202 -3.557 0.00 0.00 -0.312 OA ATOM 63 H LIG 1 12.713 4.462 -4.181 0.00 0.00 +0.221 HD ENDBRANCH 60 62 BRANCH 60 64 ATOM 64 O LIG 1 11.597 1.878 -4.309 0.00 0.00 -0.312 OA ATOM 65 H LIG 1 11.764 0.922 -4.212 0.00 0.00 +0.221 HD ENDBRANCH 60 64 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 66 ATOM 66 C LIG 1 3.568 1.488 -0.819 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 3.728 0.625 -2.052 0.00 0.00 -0.045 A ATOM 68 C LIG 1 2.809 -0.390 -2.340 0.00 0.00 +0.004 A ATOM 69 C LIG 1 2.972 -1.194 -3.469 0.00 0.00 +0.000 A ATOM 70 C LIG 1 4.055 -0.991 -4.323 0.00 0.00 +0.000 A ATOM 71 C LIG 1 4.975 0.018 -4.049 0.00 0.00 +0.000 A ATOM 72 C LIG 1 4.813 0.823 -2.920 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 44 66 ENDBRANCH 41 44 ENDBRANCH 1 40 BRANCH 1 73 ATOM 73 C LIG 1 0.709 -1.096 3.456 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 C LIG 1 0.375 -2.447 3.998 0.00 0.00 +0.038 A ATOM 75 N LIG 1 1.298 -3.453 4.158 0.00 0.00 -0.348 N ATOM 76 H LIG 1 2.288 -3.408 3.951 0.00 0.00 +0.166 HD ATOM 77 C LIG 1 0.633 -4.544 4.638 0.00 0.00 +0.196 A ATOM 78 N LIG 1 -0.641 -4.291 4.819 0.00 0.00 -0.244 NA ATOM 79 C LIG 1 -0.807 -2.980 4.467 0.00 0.00 +0.133 A ENDBRANCH 73 74 ENDBRANCH 1 73 TORSDOF 31