REMARK Name = BDB043472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.119 -1.345 -0.169 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.907 -0.333 0.221 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.996 -0.934 1.203 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.432 -2.268 0.909 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.901 -2.802 -0.294 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.372 -2.652 -0.408 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.350 -3.580 -0.766 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.341 0.934 0.859 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.571 2.186 0.264 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.084 3.356 0.853 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.626 3.288 2.049 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.236 4.726 2.765 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.848 2.060 2.666 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.363 0.890 2.078 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.236 -0.056 1.302 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.429 0.761 2.428 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.544 1.596 2.513 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.754 2.599 3.895 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.484 1.628 1.486 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.308 0.817 0.366 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.192 -0.018 0.273 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.385 -1.026 -0.925 0.00 0.00 +0.097 C BRANCH 22 24 ATOM 23 C LIG 1 0.593 0.590 -2.824 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.106 -0.787 -2.432 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.320 -0.013 -0.260 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 3.969 -0.003 -0.938 0.00 0.00 -0.022 S ATOM 27 O LIG 1 3.910 0.658 -2.228 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 4.498 -1.350 -0.833 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 4.827 1.022 0.223 0.00 0.00 +0.181 C ATOM 30 C LIG 1 4.497 2.509 0.180 0.00 0.00 +0.188 C ATOM 31 O LIG 1 5.911 2.840 0.160 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 6.217 1.468 -0.215 0.00 0.00 +0.188 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -2.318 -4.269 -0.365 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 C LIG 1 -2.119 -4.893 -1.716 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -2.042 -6.091 -1.936 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.120 -4.023 -2.743 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -1.969 -4.602 -3.523 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10