REMARK Name = BDB001889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.057 1.952 -0.336 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -2.495 2.565 0.834 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -1.629 2.564 1.883 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -0.979 1.791 1.926 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.614 3.067 0.937 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.979 3.188 3.148 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -2.961 2.376 3.999 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -2.369 1.081 4.507 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -1.597 1.061 5.676 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.040 -0.133 6.136 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.257 -1.314 5.432 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.571 -2.785 5.995 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.031 -1.314 4.277 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.584 -0.118 3.812 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -3.154 1.331 -1.149 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -3.429 -0.078 -0.593 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -4.769 -0.676 -1.012 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.796 -2.147 -0.686 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.413 -2.614 0.261 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.056 -2.903 -1.529 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -3.608 -2.353 -2.223 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -3.078 1.479 -2.710 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -1.980 0.839 -3.459 0.00 0.00 -0.283 N ATOM 24 C LIG 1 -1.968 -0.545 -3.589 0.00 0.00 +0.302 C ATOM 25 N LIG 1 -0.884 -1.072 -4.236 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -0.692 -0.602 -5.120 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.839 -1.268 -3.106 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -1.114 1.742 -4.246 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -1.729 2.218 -5.562 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -1.331 1.355 -6.732 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -0.907 0.207 -6.638 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -1.508 1.934 -7.954 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -1.263 1.394 -8.775 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -1.901 2.854 -8.088 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 -0.745 -2.518 -4.337 0.00 0.00 +0.110 C BRANCH 35 36 ATOM 36 C LIG 1 0.574 -2.956 -4.983 0.00 0.00 +0.054 C BRANCH 36 37 ATOM 37 C LIG 1 1.761 -2.994 -4.046 0.00 0.00 -0.046 A ATOM 38 C LIG 1 2.248 -1.827 -3.440 0.00 0.00 +0.004 A ATOM 39 C LIG 1 3.384 -1.869 -2.625 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.043 -3.076 -2.402 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.564 -4.244 -2.993 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.435 -4.203 -3.815 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 43 ATOM 43 C LIG 1 -0.661 1.570 -0.672 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 C LIG 1 0.545 2.287 0.011 0.00 0.00 +0.095 C BRANCH 44 48 ATOM 45 N LIG 1 1.179 -0.670 0.406 0.00 0.00 -0.299 N ATOM 46 H LIG 1 1.833 -1.385 0.105 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 1.892 0.386 0.888 0.00 0.00 +0.303 C ATOM 48 N LIG 1 1.185 1.554 1.159 0.00 0.00 -0.279 N ATOM 49 O LIG 1 3.095 0.229 1.103 0.00 0.00 -0.253 OA BRANCH 48 50 ATOM 50 C LIG 1 1.806 2.451 2.165 0.00 0.00 +0.132 C BRANCH 50 51 ATOM 51 C LIG 1 2.214 1.740 3.495 0.00 0.00 +0.092 C BRANCH 51 52 ATOM 52 N LIG 1 1.679 2.392 4.691 0.00 0.00 -0.295 N ATOM 53 H LIG 1 0.877 1.967 5.132 0.00 0.00 +0.151 HD ATOM 54 C LIG 1 1.846 3.720 4.944 0.00 0.00 +0.297 C ATOM 55 O LIG 1 2.446 4.510 4.233 0.00 0.00 -0.253 OA ATOM 56 N LIG 1 1.238 4.098 6.096 0.00 0.00 -0.313 N ATOM 57 H LIG 1 1.395 3.482 6.882 0.00 0.00 +0.146 HD ATOM 58 H LIG 1 1.438 5.067 6.320 0.00 0.00 +0.146 HD ENDBRANCH 51 52 BRANCH 51 59 ATOM 59 C LIG 1 3.747 1.573 3.612 0.00 0.00 +0.035 C BRANCH 59 60 ATOM 60 C LIG 1 4.133 0.155 4.037 0.00 0.00 +0.122 C BRANCH 60 61 ATOM 61 C LIG 1 5.461 -0.242 3.446 0.00 0.00 +0.305 C ATOM 62 O LIG 1 6.473 -0.422 4.108 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 5.433 -0.399 2.104 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 4.549 -0.211 1.698 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 51 59 ENDBRANCH 50 51 ENDBRANCH 48 50 BRANCH 45 65 ATOM 65 C LIG 1 0.100 -1.227 1.213 0.00 0.00 +0.106 C BRANCH 65 66 ATOM 66 C LIG 1 -0.659 -2.333 0.483 0.00 0.00 +0.022 C BRANCH 66 68 ATOM 67 C LIG 1 1.290 -3.992 0.388 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -0.168 -3.763 0.773 0.00 0.00 -0.016 C ATOM 69 C LIG 1 -1.060 -4.768 0.034 0.00 0.00 +0.007 C ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 45 65 ENDBRANCH 44 48 BRANCH 44 70 ATOM 70 C LIG 1 1.579 2.829 -1.027 0.00 0.00 +0.024 C BRANCH 70 71 ATOM 71 C LIG 1 2.240 1.801 -1.948 0.00 0.00 +0.003 C BRANCH 71 72 ATOM 72 C LIG 1 3.206 2.423 -2.969 0.00 0.00 +0.015 C BRANCH 72 73 ATOM 73 C LIG 1 2.499 3.259 -4.035 0.00 0.00 +0.077 C BRANCH 73 74 ATOM 74 N LIG 1 3.410 3.663 -5.096 0.00 0.00 -0.330 NA ATOM 75 H LIG 1 3.866 2.839 -5.487 0.00 0.00 +0.118 HD ATOM 76 H LIG 1 4.170 4.222 -4.701 0.00 0.00 +0.118 HD ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 44 70 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 34