REMARK Name = BDB044442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 -1.772 0.487 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.510 -1.802 0.240 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.001 -2.645 0.512 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.176 -0.860 -0.515 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.641 0.154 -0.962 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.651 -1.196 -0.796 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.321 0.029 -1.218 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.738 0.700 -1.709 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.684 0.180 -1.136 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.402 -0.736 -0.734 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.242 1.526 -1.664 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.691 1.547 -1.468 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.267 1.037 -2.123 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.276 1.683 -0.246 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.707 2.011 0.783 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.588 1.376 -0.364 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.456 1.385 0.797 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.836 0.981 0.256 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.562 2.788 1.406 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.011 0.342 1.830 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.496 2.754 -1.106 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.957 4.060 -1.714 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.541 4.433 -3.000 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.982 5.629 -3.567 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.844 6.462 -2.856 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.264 6.102 -1.577 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.822 4.907 -1.008 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.774 -2.337 -1.826 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.260 -1.973 -3.181 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -1.932 -2.041 -3.528 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -1.162 -2.349 -2.936 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -1.822 -1.591 -4.813 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -2.991 -1.260 -5.313 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -3.893 -1.504 -4.312 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.726 -1.907 -0.856 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.088 -2.881 -1.719 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.236 -3.750 -1.282 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.213 -2.281 -0.695 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.498 -3.943 0.693 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.428 -4.887 1.057 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.389 -3.622 -0.014 0.00 0.00 +0.216 C ATOM 42 O LIG 1 1.508 -4.485 -0.107 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.797 -3.286 0.906 0.00 0.00 +0.159 C BRANCH 43 46 ATOM 44 N LIG 1 5.916 -1.251 1.805 0.00 0.00 -0.307 N ATOM 45 H LIG 1 6.746 -1.545 1.312 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 4.720 -1.893 1.583 0.00 0.00 +0.234 C ATOM 47 O LIG 1 3.658 -1.435 2.003 0.00 0.00 -0.274 OA BRANCH 44 55 ATOM 48 C LIG 1 9.317 -0.851 0.713 0.00 0.00 +0.018 C ATOM 49 C LIG 1 8.617 0.218 1.146 0.00 0.00 -0.017 C ATOM 50 C LIG 1 8.493 0.366 2.610 0.00 0.00 -0.013 A ATOM 51 C LIG 1 7.239 0.264 3.232 0.00 0.00 -0.019 A ATOM 52 C LIG 1 7.164 0.364 4.635 0.00 0.00 +0.006 A ATOM 53 C LIG 1 8.311 0.580 5.400 0.00 0.00 +0.000 A ATOM 54 C LIG 1 9.548 0.701 4.778 0.00 0.00 +0.001 A ATOM 55 C LIG 1 5.966 0.063 2.436 0.00 0.00 +0.108 C ATOM 56 C LIG 1 5.682 1.224 1.460 0.00 0.00 +0.062 C ATOM 57 C LIG 1 6.604 1.518 0.289 0.00 0.00 -0.038 A ATOM 58 C LIG 1 6.058 2.349 -0.717 0.00 0.00 +0.004 A ATOM 59 C LIG 1 6.802 2.740 -1.829 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.120 2.330 -1.952 0.00 0.00 +0.001 A ATOM 61 C LIG 1 8.681 1.519 -0.967 0.00 0.00 +0.009 A ATOM 62 C LIG 1 9.640 0.594 3.391 0.00 0.00 +0.009 A ATOM 63 C LIG 1 7.938 1.087 0.154 0.00 0.00 -0.015 A ENDBRANCH 44 55 ENDBRANCH 43 46 BRANCH 43 64 ATOM 64 C LIG 1 5.811 -3.535 -0.225 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 5.540 -2.960 -1.623 0.00 0.00 -0.015 C ATOM 66 C LIG 1 6.582 -3.513 -2.605 0.00 0.00 +0.007 C ATOM 67 C LIG 1 5.587 -1.437 -1.663 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C LIG 1 0.374 -0.537 1.305 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C LIG 1 -0.128 -0.432 2.764 0.00 0.00 -0.015 C ATOM 70 C LIG 1 -1.624 -0.145 2.878 0.00 0.00 +0.007 C ATOM 71 C LIG 1 0.252 -1.646 3.611 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 22