REMARK Name = BDB014575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 2.237 1.506 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.915 0.918 1.904 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.840 0.482 1.986 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.181 2.792 1.152 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.188 2.991 1.606 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.342 2.307 1.133 0.00 0.00 -0.481 OA BRANCH 6 9 ATOM 7 C LIG 1 -3.884 0.225 -1.869 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -3.883 0.664 -0.528 0.00 0.00 +0.167 A ATOM 9 C LIG 1 -3.334 1.923 -0.185 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -2.847 2.769 -1.184 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.861 2.357 -2.510 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -3.369 1.102 -2.844 0.00 0.00 +0.025 A BRANCH 7 14 ATOM 13 C LIG 1 -5.795 -0.958 -2.662 0.00 0.00 +0.129 C ATOM 14 N LIG 1 -4.390 -1.026 -2.254 0.00 0.00 -0.334 N ATOM 15 C LIG 1 -3.541 -1.825 -3.134 0.00 0.00 +0.129 C ENDBRANCH 7 14 BRANCH 8 16 ATOM 16 S LIG 1 -4.450 -0.363 0.806 0.00 0.00 +0.061 S ATOM 17 O LIG 1 -3.429 -0.385 1.835 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -5.093 -1.584 0.372 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 -5.728 0.536 1.449 0.00 0.00 -0.203 NA ATOM 20 H LIG 1 -5.488 0.848 2.388 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 -6.583 -0.016 1.390 0.00 0.00 +0.144 HD ENDBRANCH 16 19 ENDBRANCH 8 16 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 22 ATOM 22 C LIG 1 0.226 0.025 1.730 0.00 0.00 +0.136 C BRANCH 22 23 ATOM 23 C LIG 1 1.287 0.240 2.822 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 0.682 0.014 4.109 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -0.166 0.494 4.080 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 2.478 -0.727 2.674 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 3.187 -0.669 1.382 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 4.145 -1.792 1.291 0.00 0.00 +0.120 C ATOM 29 C LIG 1 5.050 -1.734 0.078 0.00 0.00 -0.030 A ATOM 30 C LIG 1 5.255 -0.529 -0.613 0.00 0.00 -0.042 A ATOM 31 C LIG 1 6.126 -0.492 -1.709 0.00 0.00 +0.004 A ATOM 32 C LIG 1 6.811 -1.642 -2.102 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.623 -2.835 -1.409 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.491 0.704 -0.213 0.00 0.00 +0.051 C ATOM 35 C LIG 1 5.751 -2.881 -0.321 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.904 0.604 1.203 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11