REMARK Name = BDB047220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.284 -0.167 -0.122 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.843 0.476 -0.296 0.00 0.00 +0.204 C ATOM 3 C LIG 1 0.303 -0.254 0.478 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.013 -1.680 0.923 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.035 -2.348 0.022 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.303 -1.633 0.140 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.411 -2.163 0.806 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.326 -1.492 1.275 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.389 0.405 -1.811 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.653 1.214 -2.279 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.311 2.285 -1.525 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.591 2.788 -2.195 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.441 1.620 -2.705 0.00 0.00 +0.176 C ATOM 14 C LIG 1 2.631 0.702 -3.638 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.137 1.023 -3.642 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.871 -0.449 -2.566 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 3.874 0.896 -1.543 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.040 0.185 -1.601 0.00 0.00 +0.121 A ATOM 19 C LIG 1 5.479 -0.307 -0.367 0.00 0.00 +0.049 A ATOM 20 C LIG 1 6.660 -1.054 -0.264 0.00 0.00 -0.047 A ATOM 21 C LIG 1 7.102 -1.597 1.062 0.00 0.00 +0.044 C ATOM 22 C LIG 1 7.386 -1.334 -1.425 0.00 0.00 +0.003 A ATOM 23 C LIG 1 6.949 -0.855 -2.660 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.778 -0.097 -2.749 0.00 0.00 +0.045 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -3.523 -3.618 0.970 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -3.593 -4.214 2.233 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -3.762 -5.605 2.292 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -3.845 -6.324 1.109 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -3.778 -5.759 -0.115 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -3.635 -4.414 -0.161 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -3.496 -3.398 3.490 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.534 -2.435 3.438 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.164 -4.164 4.572 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.657 -2.783 3.831 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -3.349 0.202 -1.200 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -4.641 1.964 -2.454 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -3.497 1.697 -1.486 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -0.894 1.882 0.033 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.131 2.385 1.277 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -1.346 1.673 2.455 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -1.578 2.347 3.660 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -1.590 3.748 3.711 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -1.383 4.461 2.525 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -1.154 3.782 1.324 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -1.859 4.469 5.009 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -3.188 4.662 5.230 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.288 5.705 5.063 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.391 3.798 6.098 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10