REMARK Name = BDB061837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.117 1.219 -1.940 0.00 0.00 -0.307 N ATOM 2 H LIG 1 1.064 0.216 -2.074 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.377 1.792 -0.926 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.563 2.932 -0.515 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.661 0.926 -0.302 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.991 1.159 1.041 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -1.957 0.350 1.670 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.493 0.312 2.986 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.411 -0.711 3.035 0.00 0.00 +0.087 A ATOM 10 N LIG 1 -3.473 -1.286 1.789 0.00 0.00 -0.342 N ATOM 11 C LIG 1 -2.580 -0.662 0.936 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.275 -0.893 -0.415 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.309 -0.082 -1.022 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 -4.314 -2.432 1.458 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 -5.543 -2.039 0.674 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -6.498 -1.169 1.220 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.632 -0.829 0.487 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -8.535 0.003 1.022 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -7.845 -1.344 -0.786 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -6.910 -2.216 -1.337 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -5.767 -2.564 -0.611 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 2.253 1.900 -2.514 0.00 0.00 +0.140 C BRANCH 22 26 ATOM 23 C LIG 1 5.852 0.991 -0.262 0.00 0.00 -0.037 A ATOM 24 C LIG 1 5.372 0.076 -1.212 0.00 0.00 +0.017 A ATOM 25 C LIG 1 4.209 0.336 -1.964 0.00 0.00 +0.060 A ATOM 26 C LIG 1 3.524 1.556 -1.768 0.00 0.00 -0.019 A ATOM 27 C LIG 1 4.005 2.464 -0.809 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.156 2.188 -0.070 0.00 0.00 +0.005 A BRANCH 25 29 ATOM 29 C LIG 1 3.717 -0.697 -2.951 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.737 -0.245 -4.236 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.427 -1.080 -2.714 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.445 -1.848 -2.955 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 23 33 ATOM 33 C LIG 1 7.086 0.683 0.548 0.00 0.00 +0.104 C BRANCH 33 35 ATOM 34 C LIG 1 5.676 0.162 2.876 0.00 0.00 +0.084 C ATOM 35 S LIG 1 6.840 -0.656 1.757 0.00 0.00 -0.159 S ENDBRANCH 33 35 ENDBRANCH 23 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 8