REMARK Name = BDB053487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.844 1.124 1.986 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.976 1.961 0.786 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.325 1.400 0.011 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.685 2.676 0.954 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.213 0.774 2.610 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 3.265 -0.038 1.804 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 2.817 -1.422 1.242 0.00 0.00 -0.014 C ATOM 8 C LIG 1 2.114 -2.278 2.302 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.984 -1.397 -0.042 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 4.023 0.849 0.783 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 5.341 0.270 0.315 0.00 0.00 -0.043 A ATOM 12 C LIG 1 5.510 -0.140 -1.016 0.00 0.00 +0.053 A ATOM 13 C LIG 1 6.724 -0.680 -1.455 0.00 0.00 +0.162 A ATOM 14 C LIG 1 7.791 -0.823 -0.546 0.00 0.00 +0.162 A ATOM 15 C LIG 1 7.629 -0.402 0.777 0.00 0.00 +0.049 A ATOM 16 C LIG 1 6.415 0.143 1.202 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 8.947 -1.363 -1.051 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 9.987 -1.664 -0.131 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 6.972 -1.110 -2.734 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.045 -0.816 -3.775 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 6.170 0.624 -4.266 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 7.578 0.936 -4.766 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 7.639 2.266 -5.288 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 7.903 3.241 -4.287 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.048 1.857 3.035 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 0.557 3.118 3.364 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.493 3.656 2.554 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -1.492 2.134 2.584 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.321 0.913 2.119 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -4.333 0.585 0.750 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -3.745 -0.073 0.256 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -3.697 1.414 1.654 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.194 2.463 2.052 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.553 1.026 0.095 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 -6.411 -0.111 -0.521 0.00 0.00 -0.004 C ATOM 36 C LIG 1 -5.599 -0.897 -1.570 0.00 0.00 +0.014 C ATOM 37 C LIG 1 -6.877 -1.073 0.588 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 -7.631 0.573 -1.198 0.00 0.00 +0.112 C BRANCH 38 40 ATOM 39 C LIG 1 -9.758 -0.705 -1.245 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -8.557 -0.349 -1.829 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -8.323 -0.728 -2.738 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -10.128 -0.291 -0.151 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 -11.923 -1.970 -1.501 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.558 -1.671 -2.096 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 45 ATOM 45 C LIG 1 -2.410 -0.215 3.183 0.00 0.00 -0.005 C ATOM 46 C LIG 1 -3.002 -1.515 2.633 0.00 0.00 +0.008 C ATOM 47 C LIG 1 -3.163 0.203 4.449 0.00 0.00 +0.008 C ENDBRANCH 29 45 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 23