REMARK Name = BDB060878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.893 0.277 3.744 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.815 -0.445 2.365 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.754 0.411 2.566 0.00 0.00 -0.300 N ATOM 4 H LIG 1 2.358 0.908 1.778 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 4.253 -1.187 3.246 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.393 -0.439 0.936 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 C LIG 1 8.112 -0.797 1.541 0.00 0.00 +0.109 C ATOM 8 C LIG 1 6.826 -0.119 1.157 0.00 0.00 +0.211 C ATOM 9 N LIG 1 5.754 -0.974 1.033 0.00 0.00 -0.304 N ATOM 10 H LIG 1 5.826 -1.851 1.536 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 6.753 1.093 0.976 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 3.486 -1.304 0.042 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 3.835 -1.406 -1.430 0.00 0.00 -0.045 A ATOM 14 C LIG 1 3.167 -2.370 -2.204 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.433 -2.504 -3.569 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.369 -1.676 -4.185 0.00 0.00 +0.132 A ATOM 17 C LIG 1 5.028 -0.704 -3.438 0.00 0.00 +0.046 A ATOM 18 C LIG 1 4.757 -0.567 -2.070 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 O LIG 1 4.576 -1.885 -5.519 0.00 0.00 -0.404 OA BRANCH 19 20 ATOM 20 P LIG 1 5.700 -1.149 -6.383 0.00 0.00 +0.528 P ATOM 21 O LIG 1 5.619 0.335 -6.516 0.00 0.00 -0.216 OA BRANCH 20 22 ATOM 22 O LIG 1 7.109 -1.710 -5.890 0.00 0.00 -0.293 OA ATOM 23 H LIG 1 7.173 -2.669 -6.046 0.00 0.00 +0.223 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 5.617 -1.832 -7.827 0.00 0.00 -0.293 OA ATOM 25 H LIG 1 5.455 -1.132 -8.490 0.00 0.00 +0.223 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 0.645 -0.514 3.271 0.00 0.00 +0.236 C ATOM 27 N LIG 1 -0.588 0.039 3.563 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -0.590 1.062 3.531 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.751 -1.577 2.650 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.803 -0.576 3.035 0.00 0.00 +0.156 C ATOM 31 C LIG 1 -2.958 -0.384 4.011 0.00 0.00 +0.038 C BRANCH 30 32 ATOM 32 C LIG 1 -2.155 0.082 1.685 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -2.977 -0.677 0.875 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.482 -1.437 1.321 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -1.780 1.215 1.379 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -3.667 -0.057 -0.252 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 -5.059 0.366 0.263 0.00 0.00 +0.237 C ATOM 38 N LIG 1 -5.665 1.445 -0.333 0.00 0.00 -0.288 N ATOM 39 C LIG 1 -7.009 1.851 0.062 0.00 0.00 +0.162 C ATOM 40 C LIG 1 -7.108 3.310 -0.383 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -6.181 3.369 -1.596 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -5.055 2.413 -1.231 0.00 0.00 +0.109 C ATOM 43 O LIG 1 -5.628 -0.283 1.148 0.00 0.00 -0.274 OA BRANCH 39 44 ATOM 44 C LIG 1 -8.070 0.987 -0.647 0.00 0.00 +0.231 C ATOM 45 O LIG 1 -7.882 0.385 -1.703 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 -9.308 0.985 -0.063 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -9.389 1.119 0.935 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -9.966 0.331 -0.475 0.00 0.00 +0.145 HD ENDBRANCH 39 44 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.832 -1.045 -1.409 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 -2.500 -1.354 -2.085 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 C LIG 1 -2.653 -2.474 -3.080 0.00 0.00 +0.305 C ATOM 52 O LIG 1 -2.321 -3.628 -2.862 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 -3.219 -2.089 -4.246 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 -3.449 -1.144 -4.293 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 33 36 ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 55 ATOM 55 C LIG 1 1.613 1.639 4.407 0.00 0.00 +0.141 C ATOM 56 C LIG 1 2.892 2.338 4.855 0.00 0.00 +0.040 C BRANCH 55 57 ATOM 57 O LIG 1 0.900 2.490 3.499 0.00 0.00 -0.390 OA ATOM 58 H LIG 1 0.961 3.404 3.831 0.00 0.00 +0.210 HD ENDBRANCH 55 57 ENDBRANCH 1 55 TORSDOF 21