REMARK Name = BDB028904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.255 2.514 -4.351 0.00 0.00 +0.086 C ATOM 2 C LIG 1 3.452 2.049 -2.937 0.00 0.00 +0.109 A ATOM 3 N LIG 1 4.542 1.218 -2.744 0.00 0.00 -0.310 N ATOM 4 H LIG 1 5.139 0.954 -3.513 0.00 0.00 +0.170 HD ATOM 5 C LIG 1 4.918 0.712 -1.514 0.00 0.00 +0.261 A ATOM 6 O LIG 1 5.911 0.008 -1.375 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 4.037 1.125 -0.447 0.00 0.00 +0.091 A ATOM 8 C LIG 1 3.984 0.873 0.948 0.00 0.00 +0.014 A ATOM 9 C LIG 1 2.906 1.594 1.438 0.00 0.00 +0.097 A ATOM 10 N LIG 1 2.312 2.251 0.385 0.00 0.00 -0.322 N ATOM 11 C LIG 1 2.990 1.964 -0.767 0.00 0.00 +0.149 A ATOM 12 N LIG 1 2.649 2.442 -1.989 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 4.818 0.033 1.787 0.00 0.00 -0.013 A ATOM 14 C LIG 1 5.034 -1.309 1.446 0.00 0.00 +0.025 A ATOM 15 C LIG 1 5.835 -2.145 2.244 0.00 0.00 +0.080 A ATOM 16 C LIG 1 6.426 -1.613 3.398 0.00 0.00 +0.147 A ATOM 17 C LIG 1 6.208 -0.270 3.737 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 6.929 0.396 5.160 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 5.408 0.550 2.943 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 5.984 -3.562 1.794 0.00 0.00 +0.245 C ATOM 21 O LIG 1 5.357 -4.005 0.838 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 6.841 -4.365 2.485 0.00 0.00 -0.325 N ATOM 23 H LIG 1 7.311 -4.031 3.321 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.916 -5.337 2.220 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 7.217 -2.393 4.212 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 7.517 -1.825 4.950 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 1.155 3.123 0.478 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.148 2.369 0.299 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.290 1.774 -0.944 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.507 1.841 -1.580 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.980 2.356 1.204 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.383 1.003 -1.422 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -1.285 0.405 -2.678 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.115 0.553 -3.670 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -2.358 -0.339 -3.129 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -3.500 -0.520 -2.429 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -3.620 0.048 -1.208 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -2.565 0.811 -0.695 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -4.790 -0.178 -0.500 0.00 0.00 -0.310 N ATOM 40 C LIG 1 -5.954 -0.721 -1.236 0.00 0.00 +0.086 C ATOM 41 C LIG 1 -5.984 -2.246 -1.111 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -7.279 -0.063 -0.746 0.00 0.00 +0.106 C ATOM 43 N LIG 1 -7.537 -0.030 0.707 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -8.513 -1.029 1.128 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -6.292 -0.136 1.488 0.00 0.00 +0.103 C ATOM 46 C LIG 1 -5.054 0.472 0.792 0.00 0.00 +0.122 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7