REMARK Name = BDB019376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 -1.016 2.568 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.883 -0.345 1.470 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.839 0.621 1.726 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.051 1.000 2.879 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.583 -0.978 0.188 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.548 -1.963 0.489 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.290 -2.334 1.947 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.369 0.899 2.395 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.795 1.136 1.598 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.056 -0.242 3.095 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.742 -0.672 4.020 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.612 1.607 2.582 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.430 0.216 -0.394 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.315 -0.436 0.840 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.415 0.024 1.804 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.619 1.150 1.556 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.729 1.800 0.321 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.631 1.340 -0.643 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.953 1.757 -1.694 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.455 0.388 -1.994 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.372 -0.254 -1.408 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.204 -1.828 -2.079 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.557 -1.531 -3.082 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.126 -0.354 -2.956 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 0.480 -3.108 -0.340 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.243 -3.674 -0.122 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.626 1.189 0.517 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.555 0.202 -0.043 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.699 -0.021 -1.400 0.00 0.00 +0.249 C ATOM 30 O LIG 1 -3.115 0.537 -2.306 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.688 -1.094 -1.557 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -5.081 -1.497 -0.276 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -6.012 -2.508 -0.109 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.545 -3.109 -1.252 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.144 -2.697 -2.537 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -5.200 -1.673 -2.704 0.00 0.00 +0.064 A ATOM 37 C LIG 1 -4.359 -0.705 0.765 0.00 0.00 +0.144 C BRANCH 36 38 ATOM 38 C LIG 1 -4.806 -1.268 -4.018 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -4.535 -0.991 -5.112 0.00 0.00 -0.191 NA ENDBRANCH 36 38 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -3.274 2.570 0.819 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -3.564 3.343 -0.474 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -4.547 2.519 1.666 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 9