REMARK Name = BDB048310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 0.004 -0.368 0.00 0.00 +0.174 C ATOM 2 C LIG 1 -1.667 1.210 0.476 0.00 0.00 +0.052 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.357 -0.056 -1.728 0.00 0.00 +0.085 C BRANCH 3 4 ATOM 4 C LIG 1 0.137 -0.356 -1.640 0.00 0.00 +0.232 C BRANCH 4 5 ATOM 5 O LIG 1 0.829 0.809 -1.201 0.00 0.00 -0.492 OA BRANCH 5 10 ATOM 6 C LIG 1 4.356 -0.411 -1.054 0.00 0.00 -0.041 A ATOM 7 C LIG 1 4.953 0.731 -0.482 0.00 0.00 -0.043 A ATOM 8 C LIG 1 4.148 1.845 -0.191 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.778 1.827 -0.451 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.177 0.699 -1.002 0.00 0.00 +0.121 A ATOM 11 C LIG 1 2.966 -0.412 -1.300 0.00 0.00 +0.049 A BRANCH 6 13 ATOM 12 C LIG 1 5.153 -2.648 -0.226 0.00 0.00 +0.009 C ATOM 13 C LIG 1 5.135 -1.665 -1.388 0.00 0.00 +0.032 C ENDBRANCH 6 13 BRANCH 7 14 ATOM 14 C LIG 1 6.436 0.830 -0.195 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 7.191 1.422 -1.383 0.00 0.00 +0.125 C BRANCH 15 16 ATOM 16 C LIG 1 8.671 1.494 -1.111 0.00 0.00 +0.305 C ATOM 17 O LIG 1 9.226 1.085 -0.104 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 9.353 2.072 -2.128 0.00 0.00 -0.481 OA ATOM 19 H LIG 1 8.788 2.352 -2.873 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 5 10 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 O LIG 1 -3.484 0.132 -0.651 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.243 -0.822 -0.017 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -5.132 -0.450 1.008 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -5.873 -1.481 1.623 0.00 0.00 +0.026 A ATOM 24 C LIG 1 -5.776 -2.823 1.213 0.00 0.00 +0.056 A ATOM 25 C LIG 1 -4.906 -3.146 0.166 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.151 -2.150 -0.452 0.00 0.00 +0.047 A BRANCH 22 27 ATOM 27 C LIG 1 -5.309 0.941 1.471 0.00 0.00 +0.074 A ATOM 28 N LIG 1 -5.394 1.098 2.819 0.00 0.00 -0.255 NA ATOM 29 C LIG 1 -5.562 2.351 3.298 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -5.664 3.475 2.499 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.592 3.306 1.123 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.416 2.026 0.601 0.00 0.00 +0.028 A ENDBRANCH 22 27 BRANCH 24 33 ATOM 33 C LIG 1 -6.579 -3.891 1.914 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -5.995 -4.307 3.070 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -7.833 -3.481 2.251 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.750 -5.013 1.158 0.00 0.00 -0.166 F ENDBRANCH 24 33 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13