REMARK Name = BDB046748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.502 0.686 -0.299 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -1.861 0.746 -0.701 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -2.620 -0.420 -0.869 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.990 -1.615 -0.593 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.475 -2.927 -0.659 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.444 -3.821 -0.292 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.321 -3.019 0.007 0.00 0.00 -0.295 N ATOM 8 C LIG 1 0.970 -3.506 0.401 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -1.511 -5.039 -0.245 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -3.800 -3.303 -1.062 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -0.656 -1.673 -0.180 0.00 0.00 +0.072 A ATOM 12 C LIG 1 0.114 -0.539 -0.028 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.271 1.890 -0.238 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -0.255 2.730 0.012 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.219 2.250 -1.603 0.00 0.00 +0.072 S ATOM 16 O LIG 1 1.565 3.651 -1.495 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 0.578 1.721 -2.787 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 5.021 -0.141 -0.758 0.00 0.00 +0.121 A ATOM 19 C LIG 1 4.156 -0.528 -1.788 0.00 0.00 +0.047 A ATOM 20 C LIG 1 2.998 0.201 -2.064 0.00 0.00 +0.032 A ATOM 21 C LIG 1 2.700 1.322 -1.290 0.00 0.00 +0.109 A ATOM 22 C LIG 1 3.559 1.729 -0.266 0.00 0.00 +0.032 A ATOM 23 C LIG 1 4.718 0.992 -0.000 0.00 0.00 +0.047 A BRANCH 18 24 ATOM 24 O LIG 1 6.104 -0.957 -0.600 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 7.105 -0.607 0.356 0.00 0.00 +0.229 C BRANCH 25 27 ATOM 26 C LIG 1 6.622 -2.661 1.761 0.00 0.00 +0.007 C ATOM 27 C LIG 1 6.775 -1.147 1.747 0.00 0.00 +0.038 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 O LIG 1 -2.381 1.994 -0.981 0.00 0.00 -0.454 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.614 2.297 -0.450 0.00 0.00 +0.129 A ATOM 30 C LIG 1 -4.532 2.911 -1.297 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -5.790 3.270 -0.810 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -6.132 3.034 0.525 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -5.197 2.440 1.376 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.935 2.078 0.891 0.00 0.00 +0.050 A BRANCH 32 35 ATOM 35 O LIG 1 -7.394 3.432 0.869 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -7.791 3.221 2.218 0.00 0.00 +0.277 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9