REMARK Name = BDB043368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.343 0.888 0.159 0.00 0.00 +0.242 C ATOM 2 N LIG 1 1.293 -0.118 0.107 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.320 -0.714 -0.710 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.378 1.770 1.011 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.464 -0.096 0.981 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 3.517 0.946 0.481 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 O LIG 1 4.556 1.096 1.456 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 4.159 1.584 2.203 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 4.097 0.662 -0.926 0.00 0.00 +0.055 C BRANCH 9 10 ATOM 10 C LIG 1 5.384 -0.192 -0.968 0.00 0.00 +0.079 C BRANCH 10 11 ATOM 11 N LIG 1 6.501 0.547 -0.373 0.00 0.00 -0.296 N ATOM 12 H LIG 1 6.363 0.700 0.622 0.00 0.00 +0.151 HD ATOM 13 C LIG 1 7.073 1.648 -0.964 0.00 0.00 +0.300 C ATOM 14 N LIG 1 8.005 2.209 -0.124 0.00 0.00 -0.299 N ATOM 15 H LIG 1 8.420 1.554 0.525 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 6.805 2.074 -2.078 0.00 0.00 -0.253 OA BRANCH 14 17 ATOM 17 C LIG 1 8.816 3.330 -0.550 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 8.061 4.660 -0.517 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.647 5.062 0.892 0.00 0.00 +0.005 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.708 -0.763 -2.381 0.00 0.00 +0.003 C ATOM 21 C LIG 1 7.030 -1.546 -2.379 0.00 0.00 +0.009 C ATOM 22 C LIG 1 4.602 -1.698 -2.892 0.00 0.00 +0.009 C ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 3.038 -1.515 1.177 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 2.228 -2.408 2.152 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.989 -3.723 2.440 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.465 -4.893 1.616 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.990 -5.176 1.908 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.203 -3.928 2.309 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.787 -2.671 1.676 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.746 0.784 -0.938 0.00 0.00 +0.205 C BRANCH 30 31 ATOM 31 O LIG 1 -1.902 1.585 -0.733 0.00 0.00 -0.355 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.953 0.967 0.028 0.00 0.00 +0.209 C BRANCH 32 33 ATOM 33 C LIG 1 -4.301 1.510 -0.514 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -5.339 0.605 -0.738 0.00 0.00 -0.299 N ATOM 35 C LIG 1 -5.175 -0.848 -0.754 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -6.479 -1.595 -0.998 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -7.580 -1.013 -0.115 0.00 0.00 +0.124 C ATOM 38 C LIG 1 -7.786 0.482 -0.399 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -6.634 1.115 -1.180 0.00 0.00 +0.110 C ATOM 40 O LIG 1 -4.458 2.721 -0.703 0.00 0.00 -0.273 OA BRANCH 37 41 ATOM 41 O LIG 1 -8.781 -1.747 -0.371 0.00 0.00 -0.351 OA BRANCH 41 42 ATOM 42 C LIG 1 -9.646 -1.820 0.759 0.00 0.00 +0.322 C BRANCH 42 43 ATOM 43 O LIG 1 -10.116 -0.539 1.154 0.00 0.00 -0.357 OA ATOM 44 C LIG 1 -11.024 -0.629 2.241 0.00 0.00 +0.196 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 -2.846 1.333 1.519 0.00 0.00 +0.076 C BRANCH 45 46 ATOM 46 C LIG 1 -3.757 0.508 2.400 0.00 0.00 -0.044 A ATOM 47 C LIG 1 -3.340 -0.742 2.879 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -4.199 -1.521 3.655 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -5.478 -1.060 3.960 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.900 0.184 3.493 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.043 0.966 2.718 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 52 ATOM 52 C LIG 1 -0.137 1.166 -2.301 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 C LIG 1 0.268 2.644 -2.399 0.00 0.00 +0.003 C BRANCH 53 55 ATOM 54 C LIG 1 0.203 2.797 -4.947 0.00 0.00 +0.004 C ATOM 55 C LIG 1 1.031 2.973 -3.684 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 23