REMARK Name = BDB041191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.573 -0.205 1.330 0.00 0.00 -0.326 N ATOM 2 H LIG 1 0.054 -0.530 2.063 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.302 -0.682 2.946 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.867 -0.696 1.619 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.668 -1.085 0.608 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.921 -1.468 0.910 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.419 -1.519 2.161 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.594 -1.116 3.148 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.798 -1.914 -0.180 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -4.832 -1.294 -1.446 0.00 0.00 +0.055 A ATOM 11 N LIG 1 -5.645 -1.755 -2.446 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 -6.445 -2.812 -2.202 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -6.494 -3.466 -0.991 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.663 -3.009 0.024 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 -3.991 -0.076 -1.790 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -4.590 1.062 -2.588 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -4.279 1.257 -1.136 0.00 0.00 +0.010 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.925 -0.139 5.227 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.416 -0.280 3.907 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.086 -0.504 -0.013 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 1.309 0.110 -0.209 0.00 0.00 +0.009 C ATOM 22 C LIG 1 1.944 -0.396 -1.520 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.697 0.693 -2.283 0.00 0.00 +0.108 C ATOM 24 N LIG 1 3.464 1.558 -1.380 0.00 0.00 -0.301 N ATOM 25 C LIG 1 2.683 2.219 -0.321 0.00 0.00 +0.108 C ATOM 26 C LIG 1 1.272 1.644 -0.184 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 4.721 1.133 -1.071 0.00 0.00 +0.198 A ATOM 28 N LIG 1 5.711 1.986 -0.633 0.00 0.00 -0.321 N ATOM 29 C LIG 1 5.636 3.422 -0.524 0.00 0.00 +0.151 C ATOM 30 C LIG 1 6.839 1.245 -0.400 0.00 0.00 +0.120 A ATOM 31 C LIG 1 6.514 -0.052 -0.755 0.00 0.00 +0.163 A ATOM 32 N LIG 1 5.197 -0.087 -1.189 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 7.376 -1.277 -0.722 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.517 -1.849 -1.947 0.00 0.00 -0.164 F ATOM 35 F LIG 1 6.886 -2.233 0.111 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.636 -0.998 -0.282 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8