REMARK Name = BDB064888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.976 0.298 -1.419 0.00 0.00 +0.112 C ATOM 2 C LIG 1 -4.227 1.496 -0.806 0.00 0.00 +0.046 C ATOM 3 C LIG 1 -3.232 1.075 0.271 0.00 0.00 +0.110 C ATOM 4 N LIG 1 -2.446 -0.081 -0.155 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -1.049 -0.036 -0.050 0.00 0.00 +0.230 C ATOM 6 O LIG 1 -0.474 0.978 0.350 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -3.185 -1.253 -0.616 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -4.689 -1.019 -0.686 0.00 0.00 +0.046 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -9.365 1.034 -3.345 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -8.435 0.888 -2.307 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -8.412 0.840 -0.879 0.00 0.00 +0.105 A ATOM 12 N LIG 1 -7.170 0.601 -0.417 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 -6.407 0.550 -1.529 0.00 0.00 -0.243 N ATOM 14 C LIG 1 -7.115 0.713 -2.686 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.629 0.691 -3.939 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 -7.604 0.866 -4.845 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -8.921 1.023 -4.620 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 -9.527 0.983 0.058 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -9.667 0.077 1.120 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -10.741 0.185 2.007 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -11.685 1.194 1.829 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.534 2.129 0.805 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -10.456 2.023 -0.079 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 -12.717 1.269 2.735 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -13.999 1.249 2.230 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -14.935 2.057 2.878 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -16.262 2.071 2.447 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -16.657 1.266 1.379 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -15.728 0.441 0.745 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -14.399 0.427 1.173 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 -10.737 1.157 -3.176 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -11.216 0.974 -4.051 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -11.115 0.684 -2.365 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 5 34 ATOM 34 C LIG 1 -0.302 -1.332 -0.450 0.00 0.00 +0.180 C BRANCH 34 35 ATOM 35 N LIG 1 1.172 -1.200 -0.504 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 1.791 -2.415 -1.070 0.00 0.00 +0.100 C ATOM 37 C LIG 1 2.285 -3.427 -0.014 0.00 0.00 +0.100 C ATOM 38 N LIG 1 3.288 -2.885 0.930 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 3.187 -1.411 1.009 0.00 0.00 +0.100 C ATOM 40 C LIG 1 1.741 -0.893 0.830 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 4.646 -3.338 0.582 0.00 0.00 +0.091 C BRANCH 41 42 ATOM 42 C LIG 1 5.684 -2.974 1.639 0.00 0.00 +0.038 C ATOM 43 C LIG 1 7.075 -3.575 1.372 0.00 0.00 +0.111 C ATOM 44 N LIG 1 7.631 -2.302 1.737 0.00 0.00 -0.329 N ATOM 45 C LIG 1 6.391 -1.613 1.504 0.00 0.00 +0.111 C BRANCH 44 46 ATOM 46 C LIG 1 8.925 -1.828 1.424 0.00 0.00 +0.030 A ATOM 47 C LIG 1 9.174 -0.450 1.324 0.00 0.00 +0.037 A ATOM 48 C LIG 1 10.451 -0.046 0.988 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.994 1.295 0.785 0.00 0.00 +0.255 C ATOM 50 N LIG 1 12.302 1.136 0.415 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.670 -0.182 0.424 0.00 0.00 +0.254 C ATOM 52 O LIG 1 13.759 -0.676 0.206 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.356 2.322 0.913 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 11.474 -0.947 0.769 0.00 0.00 +0.050 A ATOM 55 C LIG 1 11.282 -2.306 0.884 0.00 0.00 +0.015 A ATOM 56 C LIG 1 9.992 -2.740 1.218 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 13.214 2.254 0.227 0.00 0.00 +0.171 C ATOM 58 C LIG 1 14.101 2.401 1.468 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.783 2.004 2.588 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.276 3.094 1.286 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.867 3.174 2.105 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.836 3.504 0.102 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.962 3.992 0.066 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.971 3.371 -1.131 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.069 2.150 -1.034 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11