REMARK Name = BDB047231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.104 0.466 -1.143 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.321 1.716 -0.578 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.594 1.893 0.938 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.038 1.565 1.313 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.426 0.130 0.963 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.611 -0.474 -0.098 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -2.412 -1.855 -0.148 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -1.555 -2.434 -0.805 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.225 1.768 -0.882 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.136 0.865 -0.343 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.542 1.057 -0.712 0.00 0.00 +0.108 C ATOM 12 C LIG 1 3.503 0.167 0.071 0.00 0.00 +0.023 C ATOM 13 C LIG 1 3.144 -1.321 -0.059 0.00 0.00 -0.004 C ATOM 14 C LIG 1 1.617 -1.535 -0.066 0.00 0.00 +0.023 C ATOM 15 C LIG 1 0.852 -0.320 0.454 0.00 0.00 +0.108 C ATOM 16 O LIG 1 0.671 2.669 -1.619 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 3.807 -2.167 1.049 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 5.315 -2.191 0.972 0.00 0.00 -0.047 A ATOM 19 C LIG 1 6.088 -1.413 1.842 0.00 0.00 +0.004 A ATOM 20 C LIG 1 7.484 -1.435 1.762 0.00 0.00 +0.003 A ATOM 21 C LIG 1 8.130 -2.232 0.809 0.00 0.00 -0.050 A ATOM 22 C LIG 1 9.628 -2.288 0.754 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.357 -3.013 -0.057 0.00 0.00 +0.003 A ATOM 24 C LIG 1 5.962 -2.989 0.019 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -3.294 -2.723 0.650 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -2.816 -3.495 1.713 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -3.733 -4.312 2.391 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -5.063 -4.313 1.990 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -5.534 -3.576 0.961 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -4.637 -2.810 0.300 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -1.368 -3.456 2.122 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -1.163 -3.973 3.374 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.869 -2.186 2.187 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.548 -4.166 1.298 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -1.472 -0.120 -2.432 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -1.827 -1.456 -4.553 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.498 -0.821 -3.342 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -1.843 2.791 -1.446 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.447 3.895 -0.948 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -3.804 4.057 -1.216 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -4.473 5.199 -0.769 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -3.775 6.210 -0.082 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -2.398 6.050 0.143 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -1.735 4.902 -0.305 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -4.509 7.433 0.422 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -5.442 7.894 -0.455 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.691 8.494 0.686 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.184 7.180 1.581 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10