REMARK Name = BDB046800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.711 0.975 0.248 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -0.372 1.861 0.007 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.354 3.179 0.475 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.747 3.564 1.207 0.00 0.00 +0.073 A ATOM 5 N LIG 1 1.052 4.793 1.804 0.00 0.00 -0.295 N ATOM 6 C LIG 1 2.312 4.702 2.436 0.00 0.00 +0.330 A ATOM 7 N LIG 1 2.764 3.381 2.216 0.00 0.00 -0.295 N ATOM 8 C LIG 1 4.015 2.842 2.664 0.00 0.00 +0.154 C ATOM 9 O LIG 1 2.894 5.584 3.046 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 0.228 5.966 1.756 0.00 0.00 +0.154 C ATOM 11 C LIG 1 1.807 2.690 1.463 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.818 1.393 0.993 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.749 -0.327 -0.344 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -0.130 -0.849 -0.345 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.460 -0.446 -1.881 0.00 0.00 +0.073 S ATOM 16 O LIG 1 1.204 0.765 -2.629 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 1.091 -1.746 -2.400 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 5.894 -0.615 -0.811 0.00 0.00 +0.162 A ATOM 19 C LIG 1 5.059 -1.724 -0.551 0.00 0.00 +0.163 A ATOM 20 C LIG 1 3.705 -1.669 -0.891 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.189 -0.514 -1.486 0.00 0.00 +0.112 A ATOM 22 C LIG 1 4.010 0.579 -1.765 0.00 0.00 +0.032 A ATOM 23 C LIG 1 5.362 0.528 -1.422 0.00 0.00 +0.051 A BRANCH 18 25 ATOM 24 C LIG 1 8.098 0.310 -0.753 0.00 0.00 +0.277 C ATOM 25 O LIG 1 7.206 -0.747 -0.429 0.00 0.00 -0.491 OA ENDBRANCH 18 25 BRANCH 19 26 ATOM 26 O LIG 1 5.659 -2.802 0.053 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 4.910 -4.005 0.147 0.00 0.00 +0.277 C ENDBRANCH 19 26 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 O LIG 1 -1.453 1.491 -0.764 0.00 0.00 -0.454 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.308 0.544 -0.245 0.00 0.00 +0.132 A ATOM 30 C LIG 1 -2.920 -0.298 -1.175 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -3.800 -1.300 -0.757 0.00 0.00 +0.124 A ATOM 32 C LIG 1 -4.086 -1.433 0.601 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -3.489 -0.578 1.532 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.602 0.413 1.113 0.00 0.00 +0.046 A BRANCH 31 35 ATOM 35 O LIG 1 -4.326 -2.053 -1.770 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.002 -3.269 -1.435 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 -6.467 -3.077 -1.112 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -7.218 -2.051 -1.703 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -8.576 -1.907 -1.414 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.202 -2.795 -0.541 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.472 -3.830 0.040 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.114 -3.974 -0.248 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10