REMARK Name = BDB029954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.659 -2.856 -2.162 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.816 -3.987 -1.847 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 2.003 -2.503 -3.522 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 3.130 -3.126 -1.326 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 2.995 -3.908 -0.668 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 4.341 -3.344 -2.236 0.00 0.00 -0.228 N ATOM 7 H LIG 1 4.114 -3.385 -3.234 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 5.537 -2.713 -1.963 0.00 0.00 +0.262 C ATOM 9 O LIG 1 6.331 -2.440 -2.860 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.862 -2.325 -0.573 0.00 0.00 +0.075 A ATOM 11 C LIG 1 5.553 -3.135 0.518 0.00 0.00 +0.154 A ATOM 12 F LIG 1 4.949 -4.323 0.341 0.00 0.00 -0.203 F ATOM 13 C LIG 1 5.881 -2.718 1.806 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 5.479 -3.697 3.166 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.533 -1.501 2.009 0.00 0.00 +0.033 A ATOM 16 C LIG 1 6.879 -0.687 0.920 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.542 -1.112 -0.372 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 7.568 0.570 1.163 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.749 1.091 2.426 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.410 2.213 2.256 0.00 0.00 +0.199 A ATOM 21 N LIG 1 8.665 2.442 0.937 0.00 0.00 -0.339 N ATOM 22 C LIG 1 9.374 3.569 0.389 0.00 0.00 +0.150 C ATOM 23 C LIG 1 8.135 1.404 0.221 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.067 -1.412 -1.291 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -2.292 -0.439 -1.496 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -1.521 -1.774 -1.624 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -0.243 -0.932 -1.888 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -0.944 0.209 -1.103 0.00 0.00 +0.027 C BRANCH 25 32 ATOM 29 N LIG 1 -5.370 -0.698 0.466 0.00 0.00 -0.295 N ATOM 30 H LIG 1 -5.038 -0.077 1.187 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -4.621 -0.717 -0.683 0.00 0.00 +0.300 C ATOM 32 N LIG 1 -3.303 -0.422 -0.427 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -3.023 -0.580 0.531 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 -5.062 -0.971 -1.796 0.00 0.00 -0.253 OA BRANCH 29 35 ATOM 35 C LIG 1 -6.805 -0.880 0.412 0.00 0.00 +0.141 C BRANCH 35 39 ATOM 36 C LIG 1 -8.799 2.955 0.577 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -8.702 2.166 1.723 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -8.063 0.921 1.670 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.518 0.447 0.469 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -7.614 1.247 -0.677 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -8.249 2.489 -0.619 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 -10.006 4.684 1.675 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -9.390 4.185 0.495 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10