REMARK Name = BDB004200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.491 0.038 1.622 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.489 -0.466 0.790 0.00 0.00 -0.300 N ATOM 3 C LIG 1 1.497 -0.443 -0.667 0.00 0.00 +0.108 C ATOM 4 C LIG 1 0.171 0.088 -1.217 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.092 -0.543 -0.551 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -1.893 0.547 0.224 0.00 0.00 +0.026 C ATOM 7 C LIG 1 -2.617 1.537 -0.699 0.00 0.00 +0.108 C ATOM 8 N LIG 1 -3.450 0.816 -1.656 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -2.730 -0.132 -2.500 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -2.018 -1.175 -1.629 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.665 -1.663 0.433 0.00 0.00 +0.026 C ATOM 12 C LIG 1 0.399 -1.198 1.425 0.00 0.00 +0.108 C ATOM 13 O LIG 1 2.441 -0.132 2.843 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -4.706 0.416 -1.207 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.359 -0.553 -1.868 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.585 -0.904 -1.429 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -7.207 -0.345 -0.335 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -6.459 0.633 0.280 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -5.237 1.024 -0.134 0.00 0.00 -0.222 NA BRANCH 17 20 ATOM 20 C LIG 1 -8.591 -0.776 0.102 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -9.759 0.065 -0.478 0.00 0.00 +0.068 C ATOM 22 C LIG 1 -9.877 1.374 0.308 0.00 0.00 +0.238 C ATOM 23 O LIG 1 -10.168 1.154 1.693 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -9.492 0.130 2.298 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -9.619 0.064 3.686 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -8.982 -0.949 4.393 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -8.218 -1.906 3.735 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -8.096 -1.847 2.345 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -8.735 -0.830 1.613 0.00 0.00 +0.003 A BRANCH 21 30 ATOM 30 C LIG 1 -9.730 0.218 -1.989 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -10.368 -0.749 -2.785 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -10.347 -0.657 -4.178 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.683 0.399 -4.796 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.040 1.361 -4.022 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.063 1.274 -2.628 0.00 0.00 +0.004 A ENDBRANCH 21 30 BRANCH 26 36 ATOM 36 O LIG 1 -9.132 -0.970 5.748 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 -8.635 -1.723 6.107 0.00 0.00 +0.292 HD ENDBRANCH 26 36 ENDBRANCH 17 20 ENDBRANCH 8 14 BRANCH 1 38 ATOM 38 C LIG 1 3.644 0.801 0.934 0.00 0.00 +0.181 C BRANCH 38 47 ATOM 39 N LIG 1 11.034 -0.206 0.488 0.00 0.00 -0.222 N ATOM 40 C LIG 1 10.385 0.891 -0.004 0.00 0.00 +0.255 C ATOM 41 O LIG 1 10.780 1.721 -0.798 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 9.047 0.893 0.584 0.00 0.00 +0.050 A ATOM 43 C LIG 1 8.944 -0.239 1.385 0.00 0.00 +0.050 A ATOM 44 C LIG 1 7.796 -0.547 2.093 0.00 0.00 +0.019 A ATOM 45 C LIG 1 6.747 0.349 1.944 0.00 0.00 -0.028 A ATOM 46 C LIG 1 5.391 0.321 2.581 0.00 0.00 +0.120 C ATOM 47 N LIG 1 4.598 1.387 1.904 0.00 0.00 -0.286 NA ATOM 48 C LIG 1 5.573 2.266 1.209 0.00 0.00 +0.120 C ATOM 49 C LIG 1 6.852 1.493 1.132 0.00 0.00 -0.028 A ATOM 50 C LIG 1 8.011 1.795 0.431 0.00 0.00 +0.019 A ATOM 51 C LIG 1 10.220 -0.947 1.305 0.00 0.00 +0.255 C ATOM 52 O LIG 1 10.462 -1.986 1.887 0.00 0.00 -0.270 OA BRANCH 39 59 ATOM 53 O LIG 1 14.691 0.802 -3.048 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.052 0.390 -2.084 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.389 -0.806 -2.147 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.357 -1.184 -3.085 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.310 -1.125 -1.365 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.375 -1.776 -1.826 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.364 -0.644 0.088 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.486 0.357 0.369 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.873 1.208 -0.829 0.00 0.00 +0.098 C ENDBRANCH 39 59 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 7