REMARK Name = BDB019361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.634 0.242 -2.113 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.067 0.470 -2.268 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.109 -0.270 -1.748 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -4.278 0.083 -1.926 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.323 1.650 -3.080 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.943 2.188 -3.468 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.032 0.968 -3.315 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.140 0.287 -0.427 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.432 -0.585 -0.851 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.048 0.867 -0.826 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.533 1.853 -0.273 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.820 0.693 0.780 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.984 1.540 -0.054 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.059 2.581 0.115 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.715 2.305 0.380 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.271 0.980 0.497 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.191 -0.059 0.325 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.536 0.218 0.052 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.582 0.608 1.632 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.530 1.436 0.401 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.397 1.826 -0.303 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.862 2.779 -1.653 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.502 2.607 -1.194 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.731 1.891 -0.114 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 -0.910 2.667 -4.801 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.001 2.963 -4.984 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.768 -1.570 -0.960 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 -4.029 -2.426 -0.696 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -4.600 -3.056 -1.976 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.517 -4.170 -1.479 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.021 -4.537 -0.081 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.793 -3.668 0.168 0.00 0.00 +0.005 C ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 N LIG 1 -1.992 -1.261 0.272 0.00 0.00 -0.305 NA ATOM 34 H LIG 1 -1.783 -2.133 0.756 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -2.712 -0.377 1.204 0.00 0.00 +0.082 C BRANCH 35 36 ATOM 36 C LIG 1 -1.855 -0.153 2.460 0.00 0.00 +0.018 C BRANCH 36 37 ATOM 37 C LIG 1 -2.528 0.686 3.565 0.00 0.00 -0.016 C ATOM 38 C LIG 1 -3.123 1.991 3.040 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.590 -0.117 4.319 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 3 27 TORSDOF 11