REMARK Name = BDB039401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.631 -1.095 -1.309 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -2.355 -2.407 -0.875 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -3.075 -3.636 -0.839 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.252 -4.593 -0.283 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -1.060 -3.987 0.020 0.00 0.00 -0.324 N ATOM 6 C LIG 1 -1.097 -2.661 -0.334 0.00 0.00 +0.142 A ATOM 7 N LIG 1 -0.089 -1.783 -0.174 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -0.368 -0.522 -0.579 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -1.594 -0.155 -1.143 0.00 0.00 +0.034 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.735 0.450 -0.394 0.00 0.00 +0.001 A ATOM 11 C LIG 1 2.078 0.034 -0.543 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.103 0.951 -0.369 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.580 0.757 -0.453 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.089 2.107 -0.245 0.00 0.00 -0.282 N ATOM 15 C LIG 1 4.079 3.001 0.081 0.00 0.00 +0.248 C ATOM 16 O LIG 1 4.186 4.167 0.405 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 2.813 2.271 -0.043 0.00 0.00 +0.042 A ATOM 18 C LIG 1 1.523 2.728 0.128 0.00 0.00 +0.014 A ATOM 19 C LIG 1 0.485 1.806 -0.049 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 6.494 2.407 0.004 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.978 1.855 1.356 0.00 0.00 +0.240 C ATOM 22 O LIG 1 6.241 1.403 2.228 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.342 1.880 1.545 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.651 1.496 2.428 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.285 1.850 0.549 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.433 1.479 0.775 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 8.839 2.312 -0.818 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.407 1.884 -1.101 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 8 10 BRANCH 5 29 ATOM 29 C LIG 1 0.119 -4.626 0.638 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -0.209 -5.487 1.856 0.00 0.00 +0.187 C ATOM 31 O LIG 1 0.017 -6.707 1.105 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 0.521 -5.945 -0.020 0.00 0.00 +0.187 C ENDBRANCH 5 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.946 -0.660 -1.914 0.00 0.00 +0.120 C BRANCH 33 37 ATOM 34 C LIG 1 -6.455 1.706 0.581 0.00 0.00 +0.133 C ATOM 35 C LIG 1 -6.372 0.207 0.860 0.00 0.00 +0.041 C ATOM 36 C LIG 1 -5.190 -0.480 0.172 0.00 0.00 +0.086 C ATOM 37 N LIG 1 -4.711 0.236 -1.025 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -5.818 0.864 -1.746 0.00 0.00 +0.086 C ATOM 39 C LIG 1 -6.378 2.022 -0.917 0.00 0.00 +0.041 C BRANCH 34 41 ATOM 40 C LIG 1 -3.666 2.460 0.925 0.00 0.00 +0.194 C ATOM 41 S LIG 1 -5.309 2.686 1.567 0.00 0.00 -0.031 S ATOM 42 O LIG 1 -5.653 4.080 1.348 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 -5.317 2.154 2.918 0.00 0.00 -0.174 OA ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 6