REMARK Name = BDB053694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 0.052 -1.219 0.00 0.00 +0.067 A ATOM 2 C LIG 1 -0.095 1.347 -1.314 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.195 1.371 -0.454 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.966 2.533 -0.325 0.00 0.00 +0.093 A ATOM 5 C LIG 1 -1.573 3.620 -1.091 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.522 3.625 -1.934 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.297 0.117 0.131 0.00 0.00 -0.340 N ATOM 8 C LIG 1 0.209 2.494 -2.062 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -0.290 -0.707 -0.355 0.00 0.00 +0.037 A ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 4.523 0.971 0.064 0.00 0.00 +0.097 C ATOM 11 N LIG 1 5.656 0.804 -0.875 0.00 0.00 -0.308 NA ATOM 12 H LIG 1 6.345 1.546 -0.732 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 5.242 0.717 -2.276 0.00 0.00 +0.100 C ATOM 14 C LIG 1 4.040 -0.218 -2.467 0.00 0.00 +0.123 C ATOM 15 N LIG 1 2.878 0.191 -1.679 0.00 0.00 -0.295 N ATOM 16 C LIG 1 1.664 -0.436 -1.940 0.00 0.00 +0.249 C ATOM 17 O LIG 1 1.563 -1.363 -2.739 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.128 1.147 -0.593 0.00 0.00 +0.129 C BRANCH 10 19 ATOM 19 C LIG 1 4.772 2.145 1.042 0.00 0.00 +0.179 C BRANCH 19 21 ATOM 20 C LIG 1 6.317 1.113 2.536 0.00 0.00 +0.194 C ATOM 21 O LIG 1 6.092 2.156 1.597 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 16 BRANCH 7 22 ATOM 22 C LIG 1 -2.339 -0.288 1.080 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -2.307 0.504 2.403 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -3.677 0.590 3.079 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.486 -0.685 2.873 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.760 -0.967 1.394 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.736 -0.336 0.447 0.00 0.00 +0.025 C ENDBRANCH 7 22 BRANCH 5 28 ATOM 28 O LIG 1 -2.340 4.762 -0.942 0.00 0.00 -0.480 OA ATOM 29 C LIG 1 -1.915 5.831 -1.781 0.00 0.00 +0.279 C ENDBRANCH 5 28 BRANCH 9 30 ATOM 30 C LIG 1 -0.112 -2.159 0.025 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 -1.189 -3.089 -0.513 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -1.790 -4.087 0.286 0.00 0.00 -0.012 A ATOM 33 C LIG 1 -1.408 -4.309 1.723 0.00 0.00 +0.047 C ATOM 34 C LIG 1 -2.789 -4.895 -0.278 0.00 0.00 +0.127 A ATOM 35 F LIG 1 -3.398 -5.827 0.470 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.175 -4.764 -1.607 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -2.555 -3.815 -2.409 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -1.567 -2.991 -1.868 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 7