REMARK Name = BDB055557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.950 1.324 0.709 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.592 1.198 1.359 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.445 1.781 0.546 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.839 0.631 1.526 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.064 -0.310 2.285 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.641 0.655 1.955 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.633 0.700 3.500 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 0.824 2.109 4.114 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -0.341 3.058 3.843 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.031 1.987 5.628 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 0.944 -0.757 1.377 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 0.956 -0.688 -0.061 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 0.024 -0.584 -0.338 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.231 -1.459 1.824 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 4.648 -1.378 1.686 0.00 0.00 -0.304 N ATOM 16 H LIG 1 4.584 -2.341 1.363 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 3.503 -0.623 1.804 0.00 0.00 +0.216 C ATOM 18 O LIG 1 3.542 0.591 1.976 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 5.972 -0.768 1.644 0.00 0.00 +0.156 C ATOM 20 C LIG 1 6.457 -0.427 3.047 0.00 0.00 +0.038 C BRANCH 19 23 ATOM 21 N LIG 1 8.208 -1.252 0.731 0.00 0.00 -0.308 N ATOM 22 H LIG 1 8.354 -0.251 0.833 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 6.938 -1.749 0.951 0.00 0.00 +0.233 C ATOM 24 O LIG 1 6.594 -2.885 0.623 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 9.233 -2.019 0.011 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 9.139 -1.849 -1.520 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 9.038 -0.446 -2.166 0.00 0.00 -0.015 C ATOM 28 C LIG 1 7.614 0.123 -2.137 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.030 0.588 -1.635 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 10.622 -1.763 0.659 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 O LIG 1 10.505 -1.957 2.083 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 9.573 -1.787 2.314 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 11.717 -2.707 0.168 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 12.693 -1.989 -0.723 0.00 0.00 +0.309 C ATOM 35 O LIG 1 12.640 -2.010 -1.946 0.00 0.00 -0.251 OA BRANCH 34 37 ATOM 36 C LIG 1 14.591 -0.605 -0.750 0.00 0.00 +0.280 C ATOM 37 O LIG 1 13.607 -1.308 0.016 0.00 0.00 -0.468 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 30 ENDBRANCH 21 25 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 -4.016 0.361 0.446 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.750 0.288 1.142 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.787 -0.698 -0.415 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -2.731 -0.803 -1.037 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.947 -1.709 -0.531 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -4.605 -2.699 -1.541 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -3.708 -3.162 -1.495 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -5.498 -3.163 -2.453 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -6.595 -2.674 -2.667 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -4.974 -4.256 -3.050 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -5.757 -5.022 -4.002 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -7.052 -5.555 -3.376 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -4.868 -6.227 -4.361 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -6.022 -4.207 -5.274 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -5.213 -2.375 0.836 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -6.298 -3.429 0.817 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -7.625 -3.091 0.523 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -8.614 -4.074 0.467 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -8.287 -5.406 0.716 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -6.975 -5.753 1.028 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -5.985 -4.773 1.081 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 59 ATOM 59 C LIG 1 -3.418 2.543 1.519 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 -4.597 3.284 0.939 0.00 0.00 -0.045 A ATOM 61 C LIG 1 -4.493 3.965 -0.278 0.00 0.00 +0.007 A ATOM 62 C LIG 1 -5.585 4.673 -0.793 0.00 0.00 +0.046 A ATOM 63 C LIG 1 -6.794 4.708 -0.102 0.00 0.00 +0.121 A ATOM 64 C LIG 1 -6.897 4.036 1.117 0.00 0.00 +0.046 A ATOM 65 C LIG 1 -5.811 3.329 1.634 0.00 0.00 +0.007 A BRANCH 63 66 ATOM 66 O LIG 1 -7.918 5.390 -0.482 0.00 0.00 -0.487 OA BRANCH 66 67 ATOM 67 C LIG 1 -8.043 5.764 -1.858 0.00 0.00 +0.264 C BRANCH 67 68 ATOM 68 C LIG 1 -7.428 7.108 -2.190 0.00 0.00 -0.010 A ATOM 69 C LIG 1 -7.320 8.123 -1.229 0.00 0.00 +0.007 A ATOM 70 C LIG 1 -6.756 9.357 -1.562 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -6.315 9.593 -2.862 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -6.437 8.601 -3.833 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -6.989 7.364 -3.498 0.00 0.00 +0.007 A ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 63 66 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 30