REMARK Name = BDB045338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.864 2.120 -0.961 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -4.316 0.933 -1.439 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -5.019 -0.368 -1.395 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -4.502 -1.271 -2.525 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -3.010 -1.447 -2.438 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.228 -0.407 -1.910 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.835 -0.576 -1.817 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.231 -1.768 -2.237 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.017 -2.780 -2.798 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -2.400 -2.620 -2.900 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -2.850 0.885 -1.425 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -4.145 3.091 -0.688 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 1.238 -1.992 -2.120 0.00 0.00 +0.244 C ATOM 14 N LIG 1 1.867 -1.383 -1.052 0.00 0.00 -0.307 N ATOM 15 H LIG 1 1.286 -0.981 -0.327 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 1.819 -2.712 -2.920 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 3.268 -1.661 -0.746 0.00 0.00 +0.093 C ATOM 18 C LIG 1 3.716 -1.037 0.579 0.00 0.00 +0.131 C ATOM 19 N LIG 1 4.868 -0.210 0.301 0.00 0.00 -0.287 N ATOM 20 C LIG 1 5.765 0.262 1.241 0.00 0.00 +0.237 C ATOM 21 O LIG 1 6.886 0.661 0.903 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 5.264 -0.266 -1.095 0.00 0.00 +0.164 C ATOM 23 C LIG 1 4.215 -1.115 -1.817 0.00 0.00 +0.055 C BRANCH 22 24 ATOM 24 C LIG 1 5.305 1.127 -1.760 0.00 0.00 +0.234 C ATOM 25 N LIG 1 6.066 1.154 -2.912 0.00 0.00 -0.307 N ATOM 26 H LIG 1 6.594 0.335 -3.183 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 4.647 2.087 -1.367 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 6.077 2.289 -3.822 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.334 2.222 -4.670 0.00 0.00 -0.024 A ATOM 30 C LIG 1 7.306 1.771 -6.005 0.00 0.00 -0.042 A ATOM 31 C LIG 1 8.508 1.701 -6.733 0.00 0.00 +0.004 A ATOM 32 C LIG 1 9.723 2.051 -6.142 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.750 2.480 -4.818 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.011 1.408 -6.696 0.00 0.00 +0.035 C ATOM 35 C LIG 1 4.849 1.188 -5.733 0.00 0.00 +0.007 C ATOM 36 C LIG 1 8.567 2.562 -4.086 0.00 0.00 +0.006 A ATOM 37 C LIG 1 4.804 2.300 -4.686 0.00 0.00 +0.027 C ENDBRANCH 25 28 ENDBRANCH 22 24 BRANCH 20 38 ATOM 38 C LIG 1 5.333 0.277 2.734 0.00 0.00 +0.164 C BRANCH 38 39 ATOM 39 N LIG 1 6.499 -0.190 3.483 0.00 0.00 -0.302 N ATOM 40 H LIG 1 7.277 0.453 3.573 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 6.821 -1.535 3.493 0.00 0.00 +0.230 C ATOM 42 O LIG 1 6.061 -2.407 3.073 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 8.208 -1.835 4.096 0.00 0.00 +0.137 C ATOM 44 C LIG 1 8.737 -3.194 3.638 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 45 N LIG 1 8.195 -1.677 5.571 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 9.135 -1.861 5.915 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 7.264 -2.574 6.250 0.00 0.00 +0.101 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 48 ATOM 48 C LIG 1 4.825 1.670 3.223 0.00 0.00 -0.011 C ATOM 49 C LIG 1 3.530 2.054 2.482 0.00 0.00 +0.013 C ATOM 50 C LIG 1 5.860 2.794 3.012 0.00 0.00 +0.013 C ATOM 51 C LIG 1 4.500 1.594 4.734 0.00 0.00 +0.013 C ENDBRANCH 38 48 ENDBRANCH 20 38 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 3 52 ATOM 52 C LIG 1 -4.879 -1.012 0.017 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -5.436 -2.264 0.159 0.00 0.00 -0.307 N ATOM 54 H LIG 1 -5.729 -2.777 -0.660 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -4.345 -0.428 0.960 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -5.212 -3.059 1.363 0.00 0.00 +0.103 C ATOM 57 C LIG 1 -6.260 -4.145 1.538 0.00 0.00 -0.024 A ATOM 58 C LIG 1 -5.970 -5.208 2.417 0.00 0.00 -0.042 A ATOM 59 C LIG 1 -6.910 -6.223 2.629 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -8.143 -6.182 1.981 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.456 -5.115 1.143 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -4.686 -5.176 3.198 0.00 0.00 +0.035 C ATOM 63 C LIG 1 -3.499 -4.761 2.334 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -7.524 -4.097 0.930 0.00 0.00 +0.006 A ATOM 65 C LIG 1 -3.803 -3.683 1.288 0.00 0.00 +0.027 C ENDBRANCH 53 56 ENDBRANCH 3 52 BRANCH 1 66 ATOM 66 C LIG 1 -6.400 2.266 -0.794 0.00 0.00 +0.164 C BRANCH 66 67 ATOM 67 C LIG 1 -7.102 2.929 -2.020 0.00 0.00 -0.011 C ATOM 68 C LIG 1 -6.946 2.053 -3.280 0.00 0.00 +0.013 C ATOM 69 C LIG 1 -8.614 3.074 -1.733 0.00 0.00 +0.013 C ATOM 70 C LIG 1 -6.539 4.329 -2.330 0.00 0.00 +0.013 C ENDBRANCH 66 67 BRANCH 66 72 ATOM 71 C LIG 1 -7.277 2.583 1.510 0.00 0.00 +0.230 C ATOM 72 N LIG 1 -6.561 3.057 0.431 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -5.832 3.748 0.601 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -8.009 1.595 1.450 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 -7.064 3.391 2.807 0.00 0.00 +0.137 C ATOM 76 C LIG 1 -5.813 2.867 3.508 0.00 0.00 +0.034 C BRANCH 75 78 ATOM 77 C LIG 1 -9.370 4.016 3.242 0.00 0.00 +0.101 C ATOM 78 N LIG 1 -8.221 3.248 3.717 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -8.481 2.257 3.720 0.00 0.00 +0.122 HD ENDBRANCH 75 78 ENDBRANCH 71 75 ENDBRANCH 66 72 ENDBRANCH 1 66 TORSDOF 16