REMARK Name = BDB034931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.978 -0.166 0.370 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.183 0.384 0.992 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.460 -0.218 0.763 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.582 0.346 1.428 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.489 1.462 2.256 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.261 2.057 2.454 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.558 -1.348 -0.111 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -0.401 -1.875 -0.722 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -0.132 1.525 1.833 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.836 -1.270 -0.492 0.00 0.00 +0.023 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.841 -1.947 -0.446 0.00 0.00 -0.103 N ATOM 12 C LIG 1 -3.616 -2.509 0.587 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -4.836 -2.491 0.610 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -3.567 -1.415 -1.891 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -4.598 -2.356 -2.280 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -2.534 -1.062 -2.848 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.368 0.114 -1.451 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -3.700 1.327 -1.650 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.329 2.531 -1.318 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -5.630 2.527 -0.810 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -6.300 1.309 -0.647 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -5.680 0.102 -0.977 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 -6.351 3.628 -0.441 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 -5.731 4.894 -0.625 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -2.930 -3.068 1.611 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -2.002 -3.216 1.360 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 2.386 0.401 0.593 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 2.759 1.588 -0.679 0.00 0.00 +0.014 S ATOM 29 O LIG 1 1.986 2.792 -0.417 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 2.695 0.962 -1.987 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 7.104 2.818 0.062 0.00 0.00 +0.120 A ATOM 32 C LIG 1 6.772 2.083 -1.078 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.446 1.706 -1.311 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.455 2.060 -0.392 0.00 0.00 +0.090 A ATOM 35 C LIG 1 4.771 2.813 0.741 0.00 0.00 +0.030 A ATOM 36 C LIG 1 6.098 3.181 0.964 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 9.408 2.965 -0.509 0.00 0.00 +0.277 C ATOM 38 O LIG 1 8.357 3.244 0.407 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.449 -0.643 0.769 0.00 0.00 +0.334 C ATOM 40 O LIG 1 3.677 -1.214 1.828 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 4.128 -1.018 -0.324 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 4.740 -1.728 -0.025 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 S LIG 1 -0.379 -3.327 -1.785 0.00 0.00 -0.087 S BRANCH 43 44 ATOM 44 C LIG 1 -0.768 -4.617 -0.623 0.00 0.00 +0.013 A ATOM 45 C LIG 1 -1.945 -5.354 -0.785 0.00 0.00 +0.015 A ATOM 46 C LIG 1 -2.289 -6.340 0.140 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -1.453 -6.603 1.224 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -0.268 -5.886 1.380 0.00 0.00 +0.001 A ATOM 49 C LIG 1 0.077 -4.897 0.457 0.00 0.00 +0.015 A ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 13