REMARK Name = BDB019444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.713 3.008 -0.242 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.500 3.224 -1.039 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.679 2.517 -1.079 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.550 2.799 -1.910 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.661 4.415 -1.864 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.856 5.171 -1.262 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.142 4.444 0.056 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.458 1.109 -1.652 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.515 0.735 -1.555 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.837 2.256 -1.001 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -4.013 2.614 -0.940 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -3.425 0.218 -2.253 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -4.774 -2.716 0.628 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -3.620 -2.947 -0.130 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.189 -2.003 -1.067 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.905 -0.816 -1.264 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -5.055 -0.584 -0.497 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.490 -1.529 0.436 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -7.271 -4.737 0.428 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -6.305 -4.579 1.548 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -5.233 -3.700 1.600 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -4.404 -3.883 3.093 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -5.527 -5.092 3.549 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -6.462 -5.377 2.672 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.565 6.540 -1.015 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.762 6.592 -0.470 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 0.937 1.396 -0.035 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 1.734 1.883 1.222 0.00 0.00 -0.011 C ATOM 29 C LIG 1 3.088 2.526 0.856 0.00 0.00 +0.013 C ATOM 30 C LIG 1 2.009 0.679 2.151 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.927 2.915 2.032 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 1.666 0.338 -0.743 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.612 0.570 -1.049 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 1.009 -0.541 -1.573 0.00 0.00 +0.231 C ATOM 35 O LIG 1 -0.213 -0.519 -1.713 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 1.915 -1.451 -2.410 0.00 0.00 +0.203 C BRANCH 36 37 ATOM 37 N LIG 1 2.968 -2.070 -1.632 0.00 0.00 -0.273 N ATOM 38 H LIG 1 2.836 -2.987 -1.229 0.00 0.00 +0.153 HD ATOM 39 C LIG 1 4.133 -1.440 -1.331 0.00 0.00 +0.401 C ATOM 40 O LIG 1 4.389 -0.290 -1.649 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 4.911 -2.275 -0.610 0.00 0.00 -0.445 OA BRANCH 41 42 ATOM 42 C LIG 1 6.213 -1.845 -0.135 0.00 0.00 +0.107 C ATOM 43 C LIG 1 6.773 -3.060 0.621 0.00 0.00 +0.055 C ATOM 44 C LIG 1 6.089 -0.674 0.845 0.00 0.00 +0.055 C ATOM 45 C LIG 1 7.152 -1.519 -1.301 0.00 0.00 +0.055 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 12