REMARK Name = BDB054258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.407 0.971 1.982 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.898 -0.282 1.277 0.00 0.00 -0.270 N ATOM 3 C LIG 1 1.207 -0.801 0.170 0.00 0.00 +0.216 A ATOM 4 C LIG 1 1.352 -1.972 -0.492 0.00 0.00 +0.084 A ATOM 5 N LIG 1 2.397 -2.850 -0.319 0.00 0.00 -0.320 N ATOM 6 H LIG 1 2.244 -3.818 -0.586 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 3.716 -2.534 -0.455 0.00 0.00 +0.270 A ATOM 8 O LIG 1 4.588 -3.383 -0.624 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.373 -1.069 -0.607 0.00 0.00 +0.096 A ATOM 10 C LIG 1 4.763 -0.484 0.547 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.233 -0.766 1.748 0.00 0.00 +0.067 A ATOM 12 C LIG 1 2.915 -0.946 1.994 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 2.533 -1.357 3.257 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 3.236 -1.934 3.598 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 9 15 ATOM 15 N LIG 1 4.824 -0.753 -1.898 0.00 0.00 -0.292 N ATOM 16 H LIG 1 5.021 -1.628 -2.383 0.00 0.00 +0.151 HD BRANCH 15 17 ATOM 17 C LIG 1 5.774 0.246 -2.291 0.00 0.00 +0.345 C BRANCH 17 18 ATOM 18 O LIG 1 5.209 1.501 -2.021 0.00 0.00 -0.352 OA ATOM 19 H LIG 1 4.441 1.250 -1.485 0.00 0.00 +0.214 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 O LIG 1 6.987 0.052 -1.605 0.00 0.00 -0.331 OA BRANCH 20 21 ATOM 21 C LIG 1 8.015 0.885 -2.124 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C LIG 1 9.306 0.651 -1.377 0.00 0.00 -0.022 A ATOM 23 C LIG 1 9.668 -0.627 -0.929 0.00 0.00 +0.006 A ATOM 24 C LIG 1 10.886 -0.836 -0.279 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.760 0.230 -0.076 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.419 1.505 -0.524 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.202 1.712 -1.177 0.00 0.00 +0.006 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 9 15 BRANCH 3 28 ATOM 28 O LIG 1 0.185 0.018 -0.283 0.00 0.00 -0.492 OA ATOM 29 H LIG 1 -0.645 -0.492 -0.109 0.00 0.00 +0.294 HD ENDBRANCH 3 28 BRANCH 4 30 ATOM 30 C LIG 1 0.350 -2.442 -1.548 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 -0.559 -3.581 -1.125 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -1.041 -3.710 0.187 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -1.930 -4.733 0.524 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.356 -5.636 -0.446 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.891 -5.520 -1.753 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.002 -4.497 -2.092 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -0.946 1.609 1.435 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -0.601 1.537 0.481 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.106 0.985 2.340 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -0.544 0.486 3.377 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -2.411 1.532 1.593 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -4.236 -0.101 1.101 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -4.886 0.665 1.246 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.893 0.181 0.998 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -2.123 -0.615 0.453 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -4.775 -1.326 0.505 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 -4.738 -1.139 -1.032 0.00 0.00 +0.233 C ATOM 48 N LIG 1 -4.043 -2.122 -1.708 0.00 0.00 -0.317 N ATOM 49 H LIG 1 -3.389 -2.681 -1.168 0.00 0.00 +0.148 HD ATOM 50 C LIG 1 -3.783 -1.991 -3.118 0.00 0.00 +0.128 C ATOM 51 O LIG 1 -5.261 -0.180 -1.596 0.00 0.00 -0.274 OA ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C LIG 1 -6.219 -1.598 0.990 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -6.276 -1.716 2.519 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 -6.159 -4.156 0.566 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -6.871 -2.831 0.324 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 46 52 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 56 ATOM 56 C LIG 1 -3.063 2.731 0.883 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 -4.339 3.192 1.525 0.00 0.00 -0.020 A ATOM 58 C LIG 1 -5.657 3.150 0.966 0.00 0.00 +0.003 A ATOM 59 C LIG 1 -6.534 3.671 1.917 0.00 0.00 +0.047 A ATOM 60 C LIG 1 -7.915 3.764 1.708 0.00 0.00 +0.026 A ATOM 61 C LIG 1 -8.420 3.308 0.488 0.00 0.00 +0.002 A ATOM 62 C LIG 1 -7.572 2.784 -0.483 0.00 0.00 +0.001 A ATOM 63 N LIG 1 -5.778 4.039 3.004 0.00 0.00 -0.360 N ATOM 64 H LIG 1 -6.148 4.465 3.841 0.00 0.00 +0.165 HD ATOM 65 C LIG 1 -6.193 2.708 -0.260 0.00 0.00 +0.010 A ATOM 66 C LIG 1 -4.458 3.760 2.777 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 67 ATOM 67 C LIG 1 2.001 2.281 1.416 0.00 0.00 +0.035 C BRANCH 67 68 ATOM 68 C LIG 1 1.941 2.516 -0.093 0.00 0.00 +0.004 C BRANCH 68 69 ATOM 69 C LIG 1 2.804 3.686 -0.588 0.00 0.00 +0.015 C BRANCH 69 70 ATOM 70 C LIG 1 2.397 5.074 -0.086 0.00 0.00 +0.077 C BRANCH 70 71 ATOM 71 N LIG 1 3.021 5.440 1.182 0.00 0.00 -0.330 NA ATOM 72 H LIG 1 2.772 4.779 1.913 0.00 0.00 +0.118 HD ATOM 73 H LIG 1 4.035 5.389 1.088 0.00 0.00 +0.118 HD ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 25