REMARK Name = BDB043762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.869 -0.214 3.270 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.904 0.562 3.866 0.00 0.00 -0.256 N ATOM 3 H LIG 1 0.561 0.083 4.696 0.00 0.00 +0.157 HD ATOM 4 C LIG 1 -0.251 0.905 3.201 0.00 0.00 +0.222 C ATOM 5 O LIG 1 -1.322 0.879 3.806 0.00 0.00 -0.275 OA ATOM 6 O LIG 1 1.798 -1.438 3.360 0.00 0.00 -0.275 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.155 1.308 1.745 0.00 0.00 +0.129 C BRANCH 7 8 ATOM 8 C LIG 1 -1.517 1.503 1.069 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 O LIG 1 -2.223 2.577 1.709 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 -2.456 2.264 2.608 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -2.434 0.251 0.996 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 N LIG 1 -3.685 0.615 0.328 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.805 1.603 0.126 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.836 -0.132 0.477 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -4.875 -1.202 1.082 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.090 0.497 -0.180 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 N LIG 1 -7.215 0.472 0.779 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -7.294 -0.498 1.103 0.00 0.00 +0.123 HD BRANCH 17 19 ATOM 19 C LIG 1 -6.986 1.323 1.951 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 -7.977 2.486 2.011 0.00 0.00 +0.026 C BRANCH 20 21 ATOM 21 C LIG 1 -7.821 3.469 0.852 0.00 0.00 +0.121 C BRANCH 21 22 ATOM 22 C LIG 1 -8.668 4.696 1.047 0.00 0.00 +0.305 C ATOM 23 O LIG 1 -9.242 5.052 2.062 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -8.721 5.452 -0.068 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -9.288 6.209 0.190 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -6.399 -0.329 -1.447 0.00 0.00 +0.031 C BRANCH 26 27 ATOM 27 C LIG 1 -7.449 0.225 -2.433 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -7.077 1.606 -2.969 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -8.872 0.223 -1.879 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 30 ATOM 30 C LIG 1 -1.767 -1.000 0.375 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -1.031 -0.842 -0.979 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -1.959 -0.585 -2.183 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -2.324 -1.866 -2.923 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.088 -2.570 -3.485 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.179 -2.313 -2.670 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -0.141 -2.090 -1.199 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 11 30 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 37 ATOM 37 C LIG 1 2.954 0.515 2.460 0.00 0.00 +0.148 C BRANCH 37 41 ATOM 38 C LIG 1 6.458 -2.567 0.890 0.00 0.00 +0.087 A ATOM 39 C LIG 1 5.749 -1.709 1.799 0.00 0.00 +0.183 A ATOM 40 N LIG 1 4.606 -1.094 1.373 0.00 0.00 -0.282 N ATOM 41 C LIG 1 4.173 -0.359 2.451 0.00 0.00 +0.150 A ATOM 42 N LIG 1 5.024 -0.525 3.451 0.00 0.00 -0.133 NA ATOM 43 C LIG 1 4.157 -1.279 0.080 0.00 0.00 +0.122 A ATOM 44 C LIG 1 4.873 -2.079 -0.739 0.00 0.00 +0.088 A ATOM 45 N LIG 1 6.023 -1.378 3.036 0.00 0.00 -0.128 NA ATOM 46 N LIG 1 6.024 -2.747 -0.332 0.00 0.00 -0.246 NA BRANCH 44 47 ATOM 47 C LIG 1 4.420 -2.285 -2.131 0.00 0.00 +0.002 A ATOM 48 C LIG 1 4.316 -3.586 -2.642 0.00 0.00 +0.010 A ATOM 49 C LIG 1 3.898 -3.803 -3.957 0.00 0.00 +0.001 A ATOM 50 C LIG 1 3.592 -2.720 -4.779 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.705 -1.420 -4.289 0.00 0.00 +0.001 A ATOM 52 C LIG 1 4.120 -1.202 -2.973 0.00 0.00 +0.010 A ENDBRANCH 44 47 BRANCH 38 53 ATOM 53 C LIG 1 7.719 -3.267 1.351 0.00 0.00 +0.062 C BRANCH 53 55 ATOM 54 C LIG 1 9.144 -1.164 1.615 0.00 0.00 +0.007 C ATOM 55 C LIG 1 9.024 -2.546 0.972 0.00 0.00 -0.011 C ATOM 56 C LIG 1 9.227 -2.451 -0.541 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 38 53 ENDBRANCH 37 41 BRANCH 37 57 ATOM 57 C LIG 1 3.304 1.914 3.009 0.00 0.00 +0.057 C BRANCH 57 58 ATOM 58 C LIG 1 4.170 2.693 2.050 0.00 0.00 -0.028 A ATOM 59 C LIG 1 3.614 3.415 0.997 0.00 0.00 +0.114 A ATOM 60 N LIG 1 4.334 4.075 0.066 0.00 0.00 -0.263 NA ATOM 61 C LIG 1 5.678 4.037 0.198 0.00 0.00 +0.111 A ATOM 62 C LIG 1 6.332 3.360 1.213 0.00 0.00 +0.020 A ATOM 63 C LIG 1 5.564 2.676 2.151 0.00 0.00 +0.006 A ENDBRANCH 57 58 ENDBRANCH 37 57 ENDBRANCH 1 37 TORSDOF 23