REMARK Name = BDB050685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 0.759 -0.034 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.304 0.904 -0.130 0.00 0.00 +0.005 C BRANCH 2 3 ATOM 3 C LIG 1 2.065 -0.246 0.534 0.00 0.00 +0.035 C BRANCH 3 7 ATOM 4 C LIG 1 6.323 0.137 -0.099 0.00 0.00 +0.156 A ATOM 5 C LIG 1 5.548 -0.614 -0.982 0.00 0.00 +0.049 A ATOM 6 C LIG 1 4.170 -0.740 -0.772 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.554 -0.122 0.323 0.00 0.00 -0.047 A ATOM 8 C LIG 1 4.336 0.636 1.201 0.00 0.00 +0.007 A ATOM 9 C LIG 1 5.711 0.761 0.991 0.00 0.00 +0.049 A BRANCH 4 10 ATOM 10 O LIG 1 7.676 0.335 -0.198 0.00 0.00 -0.346 OA BRANCH 10 12 ATOM 11 C LIG 1 10.133 0.342 -0.857 0.00 0.00 +0.242 C ATOM 12 S LIG 1 8.577 -0.328 -1.383 0.00 0.00 +0.118 S ATOM 13 O LIG 1 8.628 -1.766 -1.210 0.00 0.00 -0.137 OA ATOM 14 O LIG 1 8.236 0.279 -2.654 0.00 0.00 -0.137 OA ENDBRANCH 10 12 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -0.743 0.850 1.402 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -2.271 0.928 1.483 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -2.968 -0.343 0.985 0.00 0.00 +0.008 C BRANCH 17 18 ATOM 18 C LIG 1 -4.489 -0.325 1.231 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -5.137 -1.652 0.830 0.00 0.00 +0.169 C ATOM 20 O LIG 1 -5.455 -1.640 -0.556 0.00 0.00 -0.340 OA ATOM 21 C LIG 1 -6.426 -0.635 -0.883 0.00 0.00 +0.267 C ATOM 22 C LIG 1 -7.801 -1.306 -0.913 0.00 0.00 +0.087 C ATOM 23 O LIG 1 -6.482 0.417 0.090 0.00 0.00 -0.340 OA ATOM 24 C LIG 1 -5.170 0.817 0.475 0.00 0.00 +0.169 C BRANCH 21 25 ATOM 25 C LIG 1 -6.140 -0.074 -2.313 0.00 0.00 +0.365 C ATOM 26 O LIG 1 -5.256 -0.420 -3.083 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.980 0.923 -2.683 0.00 0.00 -0.477 OA ATOM 28 H LIG 1 -6.658 1.176 -3.573 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11