REMARK Name = BDB015829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.016 0.584 0.341 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.123 1.520 0.109 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.082 2.362 0.676 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.342 1.091 -0.362 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.529 -0.046 -0.800 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.453 2.163 -0.349 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 4.735 1.467 -0.268 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.885 0.760 -0.982 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.307 1.204 0.962 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.954 1.774 1.992 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.530 0.271 0.896 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 7.663 1.171 0.676 0.00 0.00 -0.304 N ATOM 13 H LIG 1 7.674 2.035 1.207 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 8.793 0.771 0.004 0.00 0.00 +0.214 C ATOM 15 O LIG 1 8.889 -0.313 -0.559 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 9.878 1.835 -0.007 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 11.259 1.307 -0.422 0.00 0.00 -0.008 C ATOM 18 C LIG 1 11.854 0.399 0.655 0.00 0.00 +0.008 C ATOM 19 C LIG 1 12.208 2.478 -0.694 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 6.747 -0.536 2.185 0.00 0.00 +0.034 C BRANCH 20 21 ATOM 21 C LIG 1 5.871 -1.801 2.307 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.381 -1.487 2.437 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.327 -2.626 3.516 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 3.349 3.092 -1.577 0.00 0.00 +0.012 C ATOM 25 C LIG 1 3.620 2.380 -2.907 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.295 4.288 -1.429 0.00 0.00 +0.009 C ENDBRANCH 6 24 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -1.307 1.381 0.499 0.00 0.00 +0.135 C BRANCH 27 28 ATOM 28 O LIG 1 -1.082 2.438 1.450 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -1.965 2.787 1.684 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -1.808 2.022 -0.807 0.00 0.00 +0.042 C BRANCH 30 31 ATOM 31 C LIG 1 -2.324 1.022 -1.842 0.00 0.00 +0.098 C BRANCH 31 34 ATOM 32 N LIG 1 -3.952 -0.728 -2.215 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -3.512 -0.805 -3.123 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.565 0.286 -1.375 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -4.181 0.573 -0.356 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.104 -1.598 -1.946 0.00 0.00 +0.163 C BRANCH 36 39 ATOM 37 N LIG 1 -6.792 0.083 -1.244 0.00 0.00 -0.301 N ATOM 38 H LIG 1 -6.075 0.378 -0.572 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -6.413 -0.824 -2.206 0.00 0.00 +0.234 C ATOM 40 O LIG 1 -7.030 -0.957 -3.265 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -7.940 0.976 -1.424 0.00 0.00 +0.184 C BRANCH 41 42 ATOM 42 C LIG 1 -9.225 0.452 -0.743 0.00 0.00 +0.014 C ATOM 43 C LIG 1 -9.067 0.250 0.766 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -9.726 -0.844 -1.391 0.00 0.00 +0.009 C ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 -7.590 2.378 -0.903 0.00 0.00 +0.328 C ATOM 46 O LIG 1 -6.707 2.618 -0.087 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C LIG 1 -8.185 4.643 -0.993 0.00 0.00 +0.280 C ATOM 48 O LIG 1 -8.422 3.310 -1.450 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 49 ATOM 49 C LIG 1 -5.030 -2.304 -0.579 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -5.982 -3.468 -0.429 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -5.856 -4.611 -1.231 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -6.735 -5.685 -1.079 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.741 -5.632 -0.116 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -7.868 -4.506 0.696 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.993 -3.430 0.541 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 1 56 ATOM 56 C LIG 1 0.302 -0.282 1.594 0.00 0.00 +0.060 C BRANCH 56 57 ATOM 57 C LIG 1 -0.569 -1.517 1.659 0.00 0.00 -0.046 A ATOM 58 C LIG 1 -1.655 -1.588 2.543 0.00 0.00 +0.004 A ATOM 59 C LIG 1 -2.466 -2.724 2.580 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -2.197 -3.801 1.737 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -1.115 -3.744 0.857 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -0.305 -2.608 0.819 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 25