REMARK Name = BDB017344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -0.327 -0.226 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.256 -1.075 0.249 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.566 -0.757 -0.131 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.802 0.307 -1.003 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -0.734 1.073 -1.464 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.571 0.753 -1.083 0.00 0.00 +0.027 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 2.013 -2.419 1.503 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.678 -1.567 0.918 0.00 0.00 +0.254 C ATOM 9 N LIG 1 2.169 -0.579 0.104 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.852 0.056 -0.312 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 4.176 -1.555 1.065 0.00 0.00 +0.102 A ATOM 12 C LIG 1 5.084 -0.596 0.346 0.00 0.00 +0.268 A ATOM 13 O LIG 1 4.560 0.266 -0.366 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 6.479 -0.729 0.574 0.00 0.00 -0.284 N ATOM 15 C LIG 1 6.947 -1.695 1.462 0.00 0.00 +0.095 A ATOM 16 C LIG 1 6.131 -2.530 2.111 0.00 0.00 +0.019 A ATOM 17 C LIG 1 4.715 -2.457 1.903 0.00 0.00 +0.020 A BRANCH 14 18 ATOM 18 C LIG 1 7.408 0.153 -0.104 0.00 0.00 +0.050 A ATOM 19 C LIG 1 7.141 0.667 -1.385 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.054 1.505 -2.037 0.00 0.00 +0.040 A ATOM 21 C LIG 1 9.246 1.839 -1.413 0.00 0.00 +0.124 A ATOM 22 F LIG 1 10.119 2.640 -2.036 0.00 0.00 -0.205 F ATOM 23 C LIG 1 9.544 1.349 -0.151 0.00 0.00 +0.040 A ATOM 24 C LIG 1 8.632 0.509 0.498 0.00 0.00 +0.029 A ENDBRANCH 14 18 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 25 ATOM 25 O LIG 1 -3.060 0.705 -1.400 0.00 0.00 -0.455 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.986 -0.284 -1.653 0.00 0.00 +0.141 A ATOM 27 C LIG 1 -5.195 -0.340 -0.942 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -6.037 -1.399 -1.300 0.00 0.00 +0.145 A ATOM 29 N LIG 1 -7.231 -1.592 -0.622 0.00 0.00 -0.307 N ATOM 30 H LIG 1 -7.798 -2.376 -0.906 0.00 0.00 +0.170 HD ATOM 31 C LIG 1 -7.664 -0.823 0.408 0.00 0.00 +0.254 A ATOM 32 C LIG 1 -6.796 0.329 0.792 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -7.313 1.158 1.941 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -6.268 2.110 2.516 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.519 2.812 1.396 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -4.812 1.801 0.488 0.00 0.00 +0.036 C ATOM 37 O LIG 1 -8.722 -1.056 0.985 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.790 -2.307 -2.272 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.636 -2.178 -2.950 0.00 0.00 +0.117 A ATOM 40 C LIG 1 -5.640 0.584 0.139 0.00 0.00 -0.025 A ATOM 41 C LIG 1 -3.711 -1.191 -2.683 0.00 0.00 +0.067 A ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 5