REMARK Name = BDB008296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.864 0.383 -0.405 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 0.293 -0.225 -1.116 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.332 0.799 -1.624 0.00 0.00 +0.123 C ATOM 4 N LIG 1 1.899 1.547 -0.496 0.00 0.00 -0.297 N ATOM 5 C LIG 1 0.980 1.832 0.616 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.494 1.703 0.168 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.198 1.253 -0.105 0.00 0.00 +0.218 A ATOM 8 N LIG 1 3.641 1.743 1.067 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 4.910 1.467 1.431 0.00 0.00 +0.121 A ATOM 10 C LIG 1 5.783 0.723 0.672 0.00 0.00 +0.012 A ATOM 11 C LIG 1 5.244 0.268 -0.510 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.980 0.518 -0.910 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 7.208 0.458 1.086 0.00 0.00 +0.137 C ATOM 14 N LIG 1 7.489 -1.003 1.182 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 8.916 -1.404 1.065 0.00 0.00 +0.059 C ATOM 16 C LIG 1 9.807 -0.969 2.238 0.00 0.00 +0.024 C ATOM 17 C LIG 1 9.534 -0.933 -0.288 0.00 0.00 +0.056 C ATOM 18 C LIG 1 9.229 0.501 -0.519 0.00 0.00 -0.016 A ATOM 19 C LIG 1 9.864 1.472 -1.336 0.00 0.00 +0.003 A ATOM 20 C LIG 1 9.152 2.663 -1.174 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.498 3.845 -1.841 0.00 0.00 +0.026 A ATOM 22 C LIG 1 10.606 3.807 -2.694 0.00 0.00 +0.002 A ATOM 23 C LIG 1 11.335 2.633 -2.874 0.00 0.00 +0.001 A ATOM 24 N LIG 1 8.122 2.413 -0.291 0.00 0.00 -0.356 N ATOM 25 H LIG 1 7.433 3.099 -0.012 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 10.975 1.459 -2.202 0.00 0.00 +0.010 A ATOM 27 C LIG 1 8.160 1.103 0.111 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 6.735 -1.710 2.242 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 6.745 -1.198 3.694 0.00 0.00 +0.355 C ATOM 30 F LIG 1 5.989 -2.028 4.461 0.00 0.00 -0.208 F ATOM 31 F LIG 1 6.166 0.026 3.778 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 -1.404 -0.520 0.625 0.00 0.00 +0.088 C BRANCH 32 37 ATOM 33 C LIG 1 -6.152 -1.994 1.206 0.00 0.00 +0.247 C ATOM 34 N LIG 1 -4.820 -1.966 0.776 0.00 0.00 -0.298 N ATOM 35 C LIG 1 -3.810 -2.239 1.794 0.00 0.00 +0.108 C ATOM 36 C LIG 1 -2.505 -2.745 1.186 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -1.979 -1.841 0.058 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.101 -1.625 -0.971 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.387 -1.109 -0.333 0.00 0.00 +0.108 C ATOM 40 O LIG 1 -6.496 -2.236 2.361 0.00 0.00 -0.270 OA BRANCH 33 44 ATOM 41 C LIG 1 -9.299 -1.380 -1.586 0.00 0.00 +0.141 A ATOM 42 C LIG 1 -9.248 -0.573 -0.429 0.00 0.00 +0.080 A ATOM 43 C LIG 1 -8.182 -0.778 0.461 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -7.223 -1.767 0.212 0.00 0.00 +0.039 A ATOM 45 C LIG 1 -7.322 -2.595 -0.909 0.00 0.00 +0.017 A ATOM 46 C LIG 1 -8.363 -2.397 -1.811 0.00 0.00 +0.048 A BRANCH 42 47 ATOM 47 N LIG 1 -10.249 0.406 -0.116 0.00 0.00 -0.251 N ATOM 48 C LIG 1 -9.911 1.638 0.442 0.00 0.00 +0.313 C ATOM 49 O LIG 1 -8.772 2.033 0.682 0.00 0.00 -0.252 OA ATOM 50 N LIG 1 -10.971 2.466 0.718 0.00 0.00 -0.240 N ATOM 51 H LIG 1 -10.727 3.371 1.096 0.00 0.00 +0.159 HD ATOM 52 C LIG 1 -12.275 2.087 0.883 0.00 0.00 +0.222 C ATOM 53 O LIG 1 -13.111 2.849 1.360 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 -12.589 0.663 0.535 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -11.629 0.188 -0.535 0.00 0.00 +0.124 C ENDBRANCH 42 47 BRANCH 41 57 ATOM 56 C LIG 1 -9.785 -0.281 -3.540 0.00 0.00 +0.277 C ATOM 57 O LIG 1 -10.259 -1.201 -2.554 0.00 0.00 -0.493 OA ENDBRANCH 41 57 ENDBRANCH 33 44 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 9