REMARK Name = BDB064780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.294 0.809 0.687 0.00 0.00 -0.330 N ATOM 2 C LIG 1 0.877 0.508 1.996 0.00 0.00 +0.107 C ATOM 3 C LIG 1 2.036 1.458 2.296 0.00 0.00 +0.041 C ATOM 4 C LIG 1 3.075 1.521 1.169 0.00 0.00 +0.076 C ATOM 5 C LIG 1 2.652 0.724 -0.064 0.00 0.00 +0.041 C ATOM 6 C LIG 1 1.212 1.049 -0.438 0.00 0.00 +0.107 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.148 -0.294 -0.401 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -3.786 -0.007 -0.167 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -3.183 -0.568 0.973 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -1.840 -0.288 1.228 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -1.042 0.528 0.405 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -1.672 1.074 -0.721 0.00 0.00 +0.024 A ATOM 13 N LIG 1 -3.859 -1.366 1.824 0.00 0.00 -0.255 NA ATOM 14 C LIG 1 -5.154 -1.633 1.557 0.00 0.00 +0.115 A ATOM 15 C LIG 1 -3.014 0.815 -1.009 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -5.838 -1.133 0.467 0.00 0.00 +0.066 A BRANCH 7 17 ATOM 17 O LIG 1 -5.711 0.231 -1.538 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.078 0.653 -1.435 0.00 0.00 +0.252 C BRANCH 18 19 ATOM 19 C LIG 1 -7.974 -0.282 -2.246 0.00 0.00 +0.188 C BRANCH 19 22 ATOM 20 C LIG 1 -11.323 -0.238 -0.943 0.00 0.00 +0.095 A ATOM 21 N LIG 1 -10.080 -0.568 -1.109 0.00 0.00 -0.168 NA ATOM 22 N LIG 1 -9.383 0.068 -2.118 0.00 0.00 -0.226 N ATOM 23 C LIG 1 -9.915 1.073 -2.915 0.00 0.00 +0.267 A ATOM 24 O LIG 1 -9.291 1.702 -3.764 0.00 0.00 -0.266 OA ATOM 25 C LIG 1 -11.345 1.384 -2.697 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -12.050 0.762 -1.748 0.00 0.00 +0.035 A BRANCH 20 31 ATOM 27 C LIG 1 -12.652 -3.326 2.721 0.00 0.00 +0.172 C ATOM 28 N LIG 1 -12.645 -2.275 1.734 0.00 0.00 -0.274 N ATOM 29 N LIG 1 -13.729 -1.494 1.590 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -13.383 -0.655 0.609 0.00 0.00 +0.144 A ATOM 31 C LIG 1 -12.079 -0.893 0.107 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -11.635 -1.955 0.877 0.00 0.00 +0.118 A ENDBRANCH 20 31 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 N LIG 1 4.393 1.087 1.632 0.00 0.00 -0.308 N ATOM 34 H LIG 1 4.447 0.301 2.273 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.553 1.524 1.023 0.00 0.00 +0.247 C ATOM 36 O LIG 1 5.554 2.370 0.129 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 6.843 0.926 1.472 0.00 0.00 +0.072 A ATOM 38 C LIG 1 6.929 -0.086 2.427 0.00 0.00 +0.135 A ATOM 39 F LIG 1 5.828 -0.588 3.007 0.00 0.00 -0.205 F ATOM 40 C LIG 1 8.164 -0.612 2.805 0.00 0.00 +0.039 A ATOM 41 C LIG 1 9.335 -0.137 2.216 0.00 0.00 +0.007 A ATOM 42 C LIG 1 9.279 0.867 1.239 0.00 0.00 -0.041 A ATOM 43 C LIG 1 8.028 1.404 0.889 0.00 0.00 +0.020 A BRANCH 42 44 ATOM 44 C LIG 1 10.542 1.383 0.589 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 C LIG 1 11.363 0.283 -0.072 0.00 0.00 +0.074 A ATOM 46 C LIG 1 10.963 -0.253 -1.400 0.00 0.00 +0.011 A ATOM 47 C LIG 1 11.737 -1.285 -1.929 0.00 0.00 +0.050 A ATOM 48 C LIG 1 11.426 -1.852 -3.172 0.00 0.00 +0.014 A ATOM 49 C LIG 1 10.331 -1.378 -3.894 0.00 0.00 +0.001 A ATOM 50 C LIG 1 9.554 -0.341 -3.374 0.00 0.00 +0.001 A ATOM 51 C LIG 1 12.894 -1.780 -1.164 0.00 0.00 +0.272 A ATOM 52 O LIG 1 13.592 -2.695 -1.584 0.00 0.00 -0.266 OA ATOM 53 N LIG 1 13.138 -1.157 0.036 0.00 0.00 -0.242 N ATOM 54 H LIG 1 13.932 -1.488 0.576 0.00 0.00 +0.192 HD ATOM 55 C LIG 1 9.867 0.222 -2.132 0.00 0.00 +0.010 A ATOM 56 N LIG 1 12.397 -0.157 0.587 0.00 0.00 -0.175 NA ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 35 37 ENDBRANCH 4 33 TORSDOF 10