REMARK Name = BDB013346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 1.842 2.062 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -0.884 1.871 0.746 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.069 1.241 -0.302 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.924 1.956 -0.840 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.025 -0.137 -0.529 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.941 -0.971 0.219 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.318 -0.256 0.288 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.204 1.099 0.992 0.00 0.00 +0.027 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.102 -2.377 -0.368 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.734 -3.499 0.394 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.884 -4.788 -0.123 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.397 -4.966 -1.405 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.577 -6.554 -2.042 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.762 -3.866 -2.178 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.615 -2.577 -1.663 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.433 -1.067 0.945 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.284 -1.628 2.225 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.317 -2.375 2.793 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.109 -3.062 4.356 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.512 -2.568 2.105 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.677 -2.008 0.840 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.646 -1.262 0.264 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 2 23 ATOM 23 C LIG 1 -1.243 3.334 0.283 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -2.022 4.222 1.261 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -0.592 4.544 0.969 0.00 0.00 +0.020 C BRANCH 23 26 ATOM 26 C LIG 1 -1.594 3.516 -1.174 0.00 0.00 +0.312 C ATOM 27 O LIG 1 -1.409 4.538 -1.814 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.222 2.459 -1.728 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -2.372 2.767 -2.647 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 2 23 BRANCH 5 30 ATOM 30 C LIG 1 1.232 -0.774 -1.139 0.00 0.00 +0.095 C BRANCH 30 31 ATOM 31 C LIG 1 1.505 -0.192 -2.517 0.00 0.00 +0.011 C ATOM 32 C LIG 1 2.777 0.519 -2.921 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.497 -0.859 -3.446 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 2.440 -0.859 -0.166 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 N LIG 1 2.714 0.416 0.520 0.00 0.00 -0.192 NA ATOM 36 H LIG 1 2.524 1.260 -0.040 0.00 0.00 +0.148 HD BRANCH 35 37 ATOM 37 S LIG 1 4.087 0.531 1.468 0.00 0.00 +0.032 S ATOM 38 O LIG 1 4.020 1.816 2.127 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 4.209 -0.702 2.213 0.00 0.00 -0.158 OA BRANCH 37 40 ATOM 40 C LIG 1 5.494 0.559 0.317 0.00 0.00 +0.148 C ATOM 41 C LIG 1 6.608 1.498 0.693 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.666 1.857 -0.426 0.00 0.00 +0.029 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 5 30 TORSDOF 11