REMARK Name = BDB008336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.940 -0.716 0.901 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.690 -0.050 0.545 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.133 -0.954 -0.371 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.214 -2.405 0.148 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.393 -2.548 1.555 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.825 -2.008 1.593 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.635 -0.349 0.547 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.761 0.507 -0.552 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.577 0.930 -1.174 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.320 0.521 -0.702 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.178 -0.316 0.413 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.372 -0.730 1.027 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.103 0.988 -1.101 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.934 -0.120 -1.676 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.357 0.274 -1.919 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.545 1.344 -3.011 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.078 0.710 -0.604 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.244 1.674 0.155 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.576 2.598 1.180 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.387 3.231 1.554 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.335 4.210 2.553 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.534 4.553 3.187 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.734 3.938 2.835 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.376 2.697 0.783 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.398 2.940 0.866 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.769 2.959 1.836 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.888 1.763 -0.077 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.277 -0.728 -2.860 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.966 -1.956 -3.473 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -9.037 -1.581 -4.218 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.106 -2.566 -4.332 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.999 -2.142 1.045 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.751 -0.751 1.234 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.615 -3.050 0.036 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.560 -2.743 1.118 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.652 -3.736 1.231 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.050 -3.326 0.702 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.477 -2.025 1.266 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.548 -1.432 0.584 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.027 -1.966 -0.650 0.00 0.00 +0.142 A ATOM 41 O LIG 1 6.440 -3.038 -1.287 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.144 -1.439 -1.303 0.00 0.00 +0.061 A ATOM 43 C LIG 1 8.762 -0.357 -0.715 0.00 0.00 +0.045 A ATOM 44 C LIG 1 9.942 0.390 -1.161 0.00 0.00 +0.248 C ATOM 45 N LIG 1 10.126 1.427 -0.257 0.00 0.00 -0.282 N ATOM 46 C LIG 1 9.226 1.316 0.883 0.00 0.00 +0.144 C ATOM 47 O LIG 1 10.612 0.109 -2.135 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.326 0.197 0.484 0.00 0.00 -0.016 A ATOM 49 C LIG 1 7.228 -0.334 1.144 0.00 0.00 +0.032 A ATOM 50 C LIG 1 4.421 -1.176 1.846 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.103 -3.276 -0.827 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.082 -1.363 1.095 0.00 0.00 +0.103 C BRANCH 45 53 ATOM 53 C LIG 1 11.320 2.263 -0.200 0.00 0.00 +0.163 C ATOM 54 C LIG 1 12.509 1.498 0.401 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.389 0.621 1.257 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.760 1.931 0.024 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.540 1.450 0.449 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.075 3.017 -0.754 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.239 3.387 -0.882 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.918 3.779 -1.357 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.704 2.882 -1.544 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8