REMARK Name = BDB043923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.883 -2.134 1.190 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.924 -2.914 0.544 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.081 -0.864 0.677 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.777 0.145 1.313 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.727 -0.839 -0.736 0.00 0.00 +0.174 C BRANCH 5 6 ATOM 6 C LIG 1 -0.597 -0.923 -1.790 0.00 0.00 +0.065 C BRANCH 6 7 ATOM 7 C LIG 1 0.046 -2.291 -1.884 0.00 0.00 -0.045 A ATOM 8 C LIG 1 -0.670 -3.381 -2.399 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.086 -4.647 -2.456 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.219 -4.835 -2.001 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.942 -3.757 -1.497 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.361 -2.490 -1.446 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 N LIG 1 -2.532 0.407 -0.910 0.00 0.00 -0.177 NA BRANCH 13 14 ATOM 14 O LIG 1 -3.168 0.289 -2.219 0.00 0.00 -0.311 OA ATOM 15 H LIG 1 -3.034 1.189 -2.577 0.00 0.00 +0.237 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.650 0.493 0.060 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -4.366 1.872 0.024 0.00 0.00 +0.097 C BRANCH 17 18 ATOM 18 N LIG 1 -5.104 2.076 -1.222 0.00 0.00 -0.277 N ATOM 19 H LIG 1 -5.602 1.296 -1.630 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -5.469 3.308 -1.670 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -5.105 4.366 -1.185 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -6.308 3.151 -2.716 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.894 4.302 -3.377 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -7.777 3.707 -4.485 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -5.820 5.181 -4.024 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -7.787 5.099 -2.417 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -5.266 2.082 1.267 0.00 0.00 +0.058 C BRANCH 27 28 ATOM 28 C LIG 1 -6.393 1.086 1.420 0.00 0.00 -0.046 A ATOM 29 C LIG 1 -7.612 1.286 0.757 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.646 0.358 0.881 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.475 -0.777 1.671 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.271 -0.982 2.343 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.235 -0.054 2.221 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.354 -2.369 2.532 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -1.138 -3.515 3.223 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.725 -4.972 2.923 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -0.869 -5.360 1.454 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -1.565 -5.923 3.785 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 1.192 -2.539 2.587 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 1.573 -2.839 3.942 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 1.340 -2.075 4.498 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 1.953 -1.287 2.142 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 4.167 -0.421 1.765 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.760 0.475 2.024 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.409 -1.567 1.827 0.00 0.00 +0.216 C ATOM 46 O LIG 1 3.864 -2.680 1.587 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 5.612 -0.439 1.588 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 6.175 0.890 2.132 0.00 0.00 +0.234 C ATOM 49 N LIG 1 7.547 0.939 2.240 0.00 0.00 -0.310 N ATOM 50 H LIG 1 8.101 0.210 1.813 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 5.435 1.823 2.454 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 8.232 2.160 2.600 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 C LIG 1 8.713 2.881 1.368 0.00 0.00 -0.030 A ATOM 54 C LIG 1 9.999 2.652 0.859 0.00 0.00 +0.005 A ATOM 55 C LIG 1 10.426 3.302 -0.300 0.00 0.00 +0.000 A ATOM 56 C LIG 1 9.571 4.180 -0.964 0.00 0.00 +0.000 A ATOM 57 C LIG 1 8.287 4.407 -0.474 0.00 0.00 +0.000 A ATOM 58 C LIG 1 7.858 3.759 0.685 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 C LIG 1 6.050 -0.734 0.142 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 6.507 -0.017 -2.220 0.00 0.00 +0.007 C ATOM 61 C LIG 1 5.853 0.396 -0.895 0.00 0.00 -0.015 C ATOM 62 C LIG 1 4.386 0.746 -1.140 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 47 59 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 25