REMARK Name = BDB039463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.133 0.382 -0.090 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.019 -0.362 -0.792 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 2.242 0.192 -0.903 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.673 1.403 -0.370 0.00 0.00 +0.023 A ATOM 5 C LIG 1 4.037 1.553 -0.749 0.00 0.00 +0.029 A ATOM 6 C LIG 1 4.395 0.448 -1.491 0.00 0.00 +0.088 A ATOM 7 C LIG 1 1.746 2.161 0.373 0.00 0.00 -0.021 A ATOM 8 N LIG 1 3.296 -0.369 -1.579 0.00 0.00 -0.330 N ATOM 9 C LIG 1 0.456 1.608 0.499 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 -5.866 -0.494 0.259 0.00 0.00 -0.282 N ATOM 11 C LIG 1 -5.171 -1.694 0.304 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.615 -2.823 0.378 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.744 -1.360 0.228 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.630 0.015 0.053 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -2.380 0.606 -0.056 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -1.223 -0.201 0.018 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.386 -1.603 0.187 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -2.649 -2.195 0.294 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.985 0.633 -0.018 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 -11.148 -1.572 -0.882 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -9.993 -1.299 -0.569 0.00 0.00 +0.219 C ATOM 22 N LIG 1 -9.013 -1.173 -1.521 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -9.297 -1.350 -2.475 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -7.727 -0.712 -1.355 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -7.019 -0.481 -2.334 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -7.311 -0.386 0.088 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -8.112 -1.227 1.081 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -9.598 -0.992 0.857 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 7 29 ATOM 29 C LIG 1 2.061 3.489 1.022 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 N LIG 1 1.193 4.572 0.546 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 1.441 4.927 -0.855 0.00 0.00 +0.085 C ATOM 32 C LIG 1 0.766 6.285 -0.991 0.00 0.00 +0.017 C ATOM 33 C LIG 1 0.731 6.857 0.422 0.00 0.00 +0.017 C ATOM 34 C LIG 1 1.418 5.814 1.288 0.00 0.00 +0.085 C ENDBRANCH 29 30 ENDBRANCH 7 29 BRANCH 8 35 ATOM 35 C LIG 1 3.235 -1.630 -2.300 0.00 0.00 +0.151 C BRANCH 35 36 ATOM 36 C LIG 1 3.357 -2.831 -1.368 0.00 0.00 +0.182 C BRANCH 36 37 ATOM 37 O LIG 1 4.720 -2.972 -0.959 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 4.882 -4.023 -0.008 0.00 0.00 +0.195 C BRANCH 38 39 ATOM 39 C LIG 1 6.324 -4.091 0.427 0.00 0.00 -0.022 A ATOM 40 C LIG 1 6.973 -5.328 0.551 0.00 0.00 +0.006 A ATOM 41 C LIG 1 8.298 -5.393 0.988 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.985 -4.225 1.312 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.348 -2.990 1.204 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.024 -2.924 0.768 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 9