REMARK Name = BDB017359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.725 -0.168 0.412 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.952 -0.656 -0.647 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.568 -0.812 -0.510 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.073 -0.508 0.695 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.700 0.011 1.739 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.087 0.166 1.605 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 4.845 0.965 2.169 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 5.054 0.468 1.070 0.00 0.00 +0.248 C ATOM 9 N LIG 1 4.114 -0.046 0.196 0.00 0.00 -0.281 N ATOM 10 H LIG 1 4.432 -0.309 -0.728 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 6.459 0.431 0.581 0.00 0.00 +0.042 A ATOM 12 C LIG 1 6.942 -0.628 -0.197 0.00 0.00 +0.051 A ATOM 13 C LIG 1 8.269 -0.615 -0.618 0.00 0.00 +0.127 A ATOM 14 F LIG 1 8.727 -1.628 -1.364 0.00 0.00 -0.205 F ATOM 15 C LIG 1 9.125 0.423 -0.277 0.00 0.00 +0.076 A ATOM 16 C LIG 1 8.640 1.459 0.510 0.00 0.00 +0.127 A ATOM 17 F LIG 1 9.458 2.462 0.853 0.00 0.00 -0.205 F ATOM 18 C LIG 1 7.320 1.473 0.947 0.00 0.00 +0.051 A ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 N LIG 1 -1.476 -0.598 0.840 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -1.755 -0.484 1.813 0.00 0.00 +0.152 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.351 -1.530 0.215 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -3.674 -1.185 -0.143 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.481 -2.245 -0.586 0.00 0.00 +0.143 A ATOM 24 N LIG 1 -5.813 -2.022 -0.897 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -6.356 -2.823 -1.182 0.00 0.00 +0.170 HD ATOM 26 C LIG 1 -6.439 -0.825 -0.789 0.00 0.00 +0.254 A ATOM 27 C LIG 1 -5.595 0.335 -0.381 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -6.321 1.656 -0.333 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -5.516 2.766 0.339 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -4.075 2.737 -0.141 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.418 1.392 0.186 0.00 0.00 +0.036 C ATOM 32 O LIG 1 -7.635 -0.700 -1.034 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -4.088 -3.531 -0.718 0.00 0.00 -0.237 NA ATOM 34 C LIG 1 -2.824 -3.815 -0.370 0.00 0.00 +0.115 A ATOM 35 C LIG 1 -4.279 0.183 -0.106 0.00 0.00 -0.027 A ATOM 36 C LIG 1 -1.941 -2.870 0.110 0.00 0.00 +0.043 A ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 4