REMARK Name = BDB043381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.049 0.069 1.060 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.362 -1.201 1.425 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.130 -1.653 2.184 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.634 0.834 0.382 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.734 -1.641 1.168 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.596 -1.471 2.453 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -2.281 -0.250 3.131 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.724 0.488 2.661 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.126 -1.598 2.275 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -4.758 -0.958 1.007 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -4.365 0.517 0.851 0.00 0.00 +0.219 C ATOM 12 N LIG 1 -4.313 1.070 -0.421 0.00 0.00 -0.300 N ATOM 13 C LIG 1 -3.850 2.456 -0.537 0.00 0.00 +0.123 C ATOM 14 C LIG 1 -5.031 3.441 -0.525 0.00 0.00 +0.103 C ATOM 15 N LIG 1 -5.820 3.506 -1.777 0.00 0.00 -0.304 NA ATOM 16 C LIG 1 -6.909 4.474 -1.603 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -6.366 2.205 -2.200 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -5.287 1.260 -2.739 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -4.631 0.385 -1.669 0.00 0.00 +0.109 C ATOM 20 O LIG 1 -4.112 1.187 1.859 0.00 0.00 -0.275 OA ENDBRANCH 10 11 BRANCH 10 21 ATOM 21 C LIG 1 -6.312 -1.092 0.967 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -6.745 -2.538 0.710 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -7.017 -0.550 2.216 0.00 0.00 +0.008 C ENDBRANCH 10 21 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -1.747 -3.106 0.682 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -0.913 -3.376 -0.593 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -1.472 -2.671 -1.846 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -2.169 -3.627 -2.807 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.242 -4.747 -3.277 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.276 -5.231 -2.197 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.772 -4.899 -0.797 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.469 0.434 1.555 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 2.211 1.260 0.659 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 2.456 0.643 -0.613 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.468 -0.529 -0.595 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.710 -0.370 0.008 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.202 0.856 0.636 0.00 0.00 +0.110 C ATOM 37 C LIG 1 6.698 1.018 0.411 0.00 0.00 +0.050 C ATOM 38 C LIG 1 7.497 -0.142 1.019 0.00 0.00 +0.124 C ATOM 39 C LIG 1 6.679 -1.440 1.079 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.636 -1.504 -0.032 0.00 0.00 +0.110 C ATOM 41 O LIG 1 3.152 -1.597 -1.128 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 8.674 -0.287 0.215 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 9.735 -0.984 0.858 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 10.899 -0.990 0.036 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 11.501 0.296 -0.040 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.901 1.718 -1.623 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 1.841 2.008 -2.666 0.00 0.00 -0.044 A ATOM 48 C LIG 1 0.655 2.663 -2.309 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -0.328 2.920 -3.267 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.135 2.520 -4.587 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.039 1.863 -4.951 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.022 1.605 -3.996 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 1.290 1.152 2.906 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 2.595 1.490 3.635 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 2.487 4.040 3.531 0.00 0.00 +0.004 C ATOM 56 C LIG 1 3.284 2.787 3.203 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 21