REMARK Name = BDB063634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.834 1.766 3.586 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.820 1.002 2.998 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.486 0.989 3.380 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 0.829 1.790 4.415 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -0.092 2.598 5.070 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -1.425 2.586 4.647 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.127 1.273 1.517 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.809 1.421 2.029 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.628 1.994 3.303 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -4.331 2.122 3.830 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.227 1.686 3.098 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.380 1.134 1.872 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -6.747 2.424 4.036 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -8.036 2.289 3.522 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.637 1.024 1.371 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -8.226 1.714 2.269 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -11.067 -4.444 0.163 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.373 -3.311 0.875 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -9.445 -2.574 0.151 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.715 -1.537 0.908 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.075 -0.571 -0.025 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.383 0.640 0.227 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -6.938 1.183 -0.918 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -7.357 0.348 -1.890 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -8.015 -0.736 -1.392 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.598 -1.886 -2.123 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -8.845 -3.035 -1.120 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.646 -3.062 2.050 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -7.071 0.662 -3.284 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.663 2.010 -3.710 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.299 2.297 -5.158 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -5.886 2.256 -5.344 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -5.322 0.983 -5.038 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -5.571 0.613 -3.584 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.254 1.787 4.886 0.00 0.00 +0.265 C ATOM 36 N LIG 1 3.204 1.134 4.130 0.00 0.00 -0.295 N ATOM 37 C LIG 1 3.247 0.836 2.696 0.00 0.00 +0.116 C ATOM 38 C LIG 1 4.734 0.761 2.860 0.00 0.00 +0.006 C ATOM 39 C LIG 1 5.641 1.477 1.888 0.00 0.00 +0.032 C ATOM 40 C LIG 1 6.650 0.312 2.116 0.00 0.00 +0.072 C ATOM 41 C LIG 1 5.446 -0.548 2.599 0.00 0.00 +0.032 C ATOM 42 C LIG 1 4.655 1.264 4.275 0.00 0.00 +0.116 C ATOM 43 O LIG 1 2.545 2.356 5.939 0.00 0.00 -0.268 OA BRANCH 40 44 ATOM 44 N LIG 1 7.223 -0.144 0.888 0.00 0.00 -0.340 N ATOM 45 H LIG 1 7.405 0.610 0.215 0.00 0.00 +0.146 HD BRANCH 44 46 ATOM 46 C LIG 1 8.160 -1.185 0.745 0.00 0.00 +0.040 A ATOM 47 C LIG 1 8.902 -1.333 -0.419 0.00 0.00 +0.070 A ATOM 48 C LIG 1 8.978 -0.481 -1.606 0.00 0.00 +0.256 C ATOM 49 N LIG 1 9.839 -1.087 -2.481 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.399 -2.206 -1.929 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.265 -2.932 -2.378 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.381 0.574 -1.732 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.780 -2.385 -0.618 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.973 -3.369 0.330 0.00 0.00 +0.014 A ATOM 55 C LIG 1 9.231 -3.265 1.507 0.00 0.00 +0.003 A ATOM 56 C LIG 1 8.333 -2.192 1.707 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 10.284 -0.451 -3.711 0.00 0.00 +0.171 C ATOM 58 C LIG 1 11.623 0.253 -3.460 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.011 0.610 -2.349 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 12.366 0.537 -4.584 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.243 1.014 -4.423 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 12.133 0.130 -5.874 0.00 0.00 +0.219 C ATOM 63 O LIG 1 12.918 0.404 -6.777 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 10.838 -0.608 -6.127 0.00 0.00 +0.098 C ATOM 65 C LIG 1 10.403 -1.398 -4.902 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 4 35 TORSDOF 7