REMARK Name = BDB044102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 0.645 0.426 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.408 0.195 1.209 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.143 -0.454 1.938 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.449 1.051 1.521 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.602 2.134 0.950 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.381 0.650 2.700 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.760 1.098 2.477 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.026 1.971 2.918 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.469 0.722 1.347 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.005 -0.044 0.507 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.874 1.357 1.242 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.311 1.431 -0.152 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.048 2.251 -0.683 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.636 0.391 -0.971 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.744 0.556 -2.177 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.816 -0.772 -0.313 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.061 -2.009 -1.028 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.243 -3.065 0.073 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.351 -1.940 -1.849 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.850 -2.389 -1.889 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.842 0.704 2.245 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -9.127 1.482 2.414 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -10.231 1.213 1.595 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -11.414 1.941 1.739 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.503 2.943 2.704 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.412 3.215 3.528 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.228 2.490 3.385 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.254 -0.731 3.366 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.818 -1.919 2.671 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -3.517 -2.290 1.383 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -2.966 -1.765 0.717 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -4.200 -3.442 1.112 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -4.900 -3.845 2.146 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.679 -2.904 3.117 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.548 1.706 1.265 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.909 1.114 2.532 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.625 0.472 2.339 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.792 2.305 0.606 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.757 1.238 0.139 0.00 0.00 +0.216 C ATOM 40 N LIG 1 3.423 1.572 -1.013 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.501 2.565 -1.226 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.911 0.181 0.745 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 4.533 0.768 -1.544 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.804 1.604 -1.245 0.00 0.00 +0.236 C ATOM 45 N LIG 1 6.999 0.946 -1.014 0.00 0.00 -0.298 N ATOM 46 C LIG 1 8.219 1.739 -0.873 0.00 0.00 +0.123 C ATOM 47 C LIG 1 9.482 0.969 -1.320 0.00 0.00 +0.103 C ATOM 48 N LIG 1 9.483 -0.464 -0.993 0.00 0.00 -0.295 NA ATOM 49 C LIG 1 8.482 -0.823 0.007 0.00 0.00 +0.103 C ATOM 50 C LIG 1 7.068 -0.415 -0.467 0.00 0.00 +0.123 C ATOM 51 O LIG 1 5.738 2.839 -1.270 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 10.808 -1.055 -0.809 0.00 0.00 +0.119 C BRANCH 52 53 ATOM 53 C LIG 1 11.576 -0.637 0.429 0.00 0.00 -0.033 A ATOM 54 C LIG 1 12.531 0.390 0.367 0.00 0.00 +0.005 A ATOM 55 C LIG 1 13.246 0.773 1.506 0.00 0.00 +0.000 A ATOM 56 C LIG 1 13.017 0.130 2.720 0.00 0.00 +0.000 A ATOM 57 C LIG 1 12.080 -0.898 2.796 0.00 0.00 +0.000 A ATOM 58 C LIG 1 11.369 -1.282 1.658 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 4.337 0.619 -3.062 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C LIG 1 5.169 -0.488 -3.734 0.00 0.00 -0.015 C ATOM 61 C LIG 1 5.101 -0.330 -5.255 0.00 0.00 +0.007 C ATOM 62 C LIG 1 4.670 -1.882 -3.349 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 -0.547 1.118 -1.018 0.00 0.00 +0.028 C BRANCH 63 65 ATOM 64 C LIG 1 -0.547 -1.280 -1.946 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -1.181 0.111 -2.001 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -2.697 0.019 -1.862 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 1 63 TORSDOF 23