REMARK Name = BDB043553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.254 -0.009 -0.474 0.00 0.00 -0.288 N ATOM 2 C UNK 1 -0.366 -1.303 -0.073 0.00 0.00 +0.114 C ATOM 3 C UNK 1 -1.912 -1.312 0.065 0.00 0.00 +0.045 C ATOM 4 C UNK 1 -2.429 0.056 0.512 0.00 0.00 +0.026 C ATOM 5 C UNK 1 -1.960 1.184 -0.424 0.00 0.00 +0.051 C ATOM 6 C UNK 1 -2.481 2.508 0.183 0.00 0.00 +0.021 C ATOM 7 C UNK 1 -0.430 1.206 -0.451 0.00 0.00 +0.223 C ATOM 8 O UNK 1 0.163 2.284 -0.536 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C UNK 1 0.076 -2.451 -0.986 0.00 0.00 -0.026 A ATOM 10 C UNK 1 -0.070 -2.383 -2.381 0.00 0.00 +0.007 A ATOM 11 C UNK 1 0.329 -3.449 -3.191 0.00 0.00 +0.020 A ATOM 12 C UNK 1 0.873 -4.593 -2.613 0.00 0.00 +0.041 A ATOM 13 CL UNK 1 1.361 -5.905 -3.613 0.00 0.00 -0.084 Cl ATOM 14 C UNK 1 1.024 -4.681 -1.232 0.00 0.00 +0.020 A ATOM 15 C UNK 1 0.628 -3.615 -0.422 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C UNK 1 -2.406 -2.414 1.001 0.00 0.00 -0.041 A ATOM 17 C UNK 1 -2.111 -2.405 2.375 0.00 0.00 +0.024 A ATOM 18 C UNK 1 -2.563 -3.434 3.202 0.00 0.00 +0.041 A ATOM 19 CL UNK 1 -2.189 -3.407 4.882 0.00 0.00 -0.084 Cl ATOM 20 C UNK 1 -3.311 -4.486 2.679 0.00 0.00 +0.020 A ATOM 21 C UNK 1 -3.608 -4.509 1.318 0.00 0.00 +0.002 A ATOM 22 C UNK 1 -3.159 -3.482 0.484 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C UNK 1 1.744 0.039 -0.449 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C UNK 1 2.229 0.458 -1.832 0.00 0.00 +0.011 C ATOM 25 C UNK 1 2.830 1.808 -2.146 0.00 0.00 +0.006 C ATOM 26 C UNK 1 3.701 0.582 -2.154 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C UNK 1 2.361 0.842 0.713 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S UNK 1 1.988 0.126 2.303 0.00 0.00 -0.024 S ATOM 29 O UNK 1 2.495 -1.235 2.288 0.00 0.00 -0.174 OA ATOM 30 O UNK 1 0.580 0.357 2.581 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C UNK 1 4.463 0.909 3.276 0.00 0.00 +0.035 C ATOM 32 C UNK 1 2.959 1.077 3.531 0.00 0.00 +0.080 C ATOM 33 C UNK 1 2.623 0.525 4.928 0.00 0.00 +0.035 C ATOM 34 C UNK 1 2.582 2.563 3.474 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C UNK 1 -2.503 0.990 -1.862 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C UNK 1 -2.211 2.120 -2.812 0.00 0.00 +0.080 A ATOM 37 S UNK 1 -0.905 2.007 -3.929 0.00 0.00 -0.080 S ATOM 38 C UNK 1 -1.292 3.559 -4.536 0.00 0.00 +0.082 A ATOM 39 C UNK 1 -2.397 4.060 -3.879 0.00 0.00 +0.155 A ATOM 40 N UNK 1 -2.937 3.217 -2.901 0.00 0.00 -0.237 NA BRANCH 39 41 ATOM 41 C UNK 1 -3.011 5.358 -4.136 0.00 0.00 +0.356 C ATOM 42 O UNK 1 -2.632 6.155 -4.981 0.00 0.00 -0.243 OA BRANCH 41 43 ATOM 43 O UNK 1 -4.075 5.587 -3.320 0.00 0.00 -0.476 OA ATOM 44 H UNK 1 -4.164 4.799 -2.735 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11