REMARK Name = BDB063631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.935 -0.037 0.761 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.750 0.447 0.209 0.00 0.00 +0.121 A ATOM 3 N LIG 1 -0.543 -0.175 0.265 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -0.489 -1.371 0.901 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.618 -1.952 1.472 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.840 -1.280 1.397 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.978 2.585 0.390 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -6.717 1.933 0.495 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.549 2.713 0.618 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -4.298 2.083 0.709 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.211 0.692 0.674 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -5.316 -0.080 0.567 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -5.649 4.114 0.646 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.887 4.747 0.552 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.519 0.543 0.480 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -8.046 3.987 0.424 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -12.280 2.376 -5.218 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -11.151 2.731 -4.285 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -11.248 2.297 -2.969 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -10.161 2.728 -2.070 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -10.163 1.914 -0.825 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -9.225 1.838 0.237 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -9.623 0.950 1.163 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -10.789 0.455 0.697 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -11.157 1.022 -0.485 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -12.349 0.736 -1.318 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -12.523 1.877 -2.344 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.187 3.375 -4.700 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -11.471 -0.593 1.444 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -11.739 -0.194 2.896 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -12.514 -1.294 3.615 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -12.350 -2.578 3.009 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -11.013 -2.806 2.574 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -10.710 -1.925 1.369 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 0.820 -2.121 0.971 0.00 0.00 +0.265 C ATOM 36 N LIG 1 2.034 -1.547 0.556 0.00 0.00 -0.296 N ATOM 37 C LIG 1 3.247 -2.349 0.663 0.00 0.00 +0.108 C ATOM 38 C LIG 1 4.170 -2.169 -0.542 0.00 0.00 +0.023 C ATOM 39 C LIG 1 4.360 -0.697 -0.967 0.00 0.00 -0.005 C ATOM 40 C LIG 1 3.672 0.261 0.019 0.00 0.00 +0.023 C ATOM 41 C LIG 1 2.208 -0.136 0.211 0.00 0.00 +0.108 C ATOM 42 O LIG 1 0.783 -3.275 1.413 0.00 0.00 -0.268 OA BRANCH 39 43 ATOM 43 C LIG 1 5.835 -0.302 -1.238 0.00 0.00 -0.005 C ATOM 44 C LIG 1 6.406 -1.052 -2.454 0.00 0.00 +0.023 C ATOM 45 C LIG 1 7.877 -0.703 -2.668 0.00 0.00 +0.105 C ATOM 46 N LIG 1 8.677 -0.959 -1.464 0.00 0.00 -0.329 N ATOM 47 C LIG 1 7.964 -1.339 -0.238 0.00 0.00 +0.105 C ATOM 48 C LIG 1 6.763 -0.421 -0.010 0.00 0.00 +0.023 C BRANCH 46 49 ATOM 49 C LIG 1 9.925 -1.560 -1.601 0.00 0.00 +0.043 A ATOM 50 C LIG 1 11.051 -1.104 -0.919 0.00 0.00 +0.070 A ATOM 51 C LIG 1 11.245 0.019 0.015 0.00 0.00 +0.256 C ATOM 52 N LIG 1 12.582 0.048 0.330 0.00 0.00 -0.222 N ATOM 53 C LIG 1 13.254 -0.991 -0.242 0.00 0.00 +0.255 C ATOM 54 O LIG 1 14.420 -1.315 -0.115 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 10.386 0.772 0.435 0.00 0.00 -0.269 OA ATOM 56 C LIG 1 12.290 -1.713 -1.066 0.00 0.00 +0.051 A ATOM 57 C LIG 1 12.494 -2.815 -1.872 0.00 0.00 +0.014 A ATOM 58 C LIG 1 11.387 -3.309 -2.555 0.00 0.00 +0.003 A ATOM 59 C LIG 1 10.126 -2.691 -2.418 0.00 0.00 +0.024 A BRANCH 52 60 ATOM 60 C LIG 1 13.132 0.943 1.336 0.00 0.00 +0.171 C ATOM 61 C LIG 1 13.270 0.192 2.665 0.00 0.00 +0.240 C ATOM 62 O LIG 1 12.629 -0.817 2.956 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 14.130 0.757 3.581 0.00 0.00 -0.255 N ATOM 64 H LIG 1 14.214 0.271 4.464 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 15.000 1.800 3.386 0.00 0.00 +0.219 C ATOM 66 O LIG 1 15.769 2.157 4.275 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 14.915 2.516 2.058 0.00 0.00 +0.098 C ATOM 68 C LIG 1 14.467 1.573 0.950 0.00 0.00 +0.041 C ENDBRANCH 52 60 ENDBRANCH 46 49 ENDBRANCH 39 43 ENDBRANCH 4 35 TORSDOF 7