REMARK Name = BDB061319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.285 -2.530 -1.772 0.00 0.00 +0.086 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 2.955 -2.434 0.171 0.00 0.00 +0.123 C ATOM 3 C LIG 1 3.799 -1.426 0.876 0.00 0.00 +0.188 C ATOM 4 N LIG 1 3.493 -0.213 0.160 0.00 0.00 -0.260 N ATOM 5 C LIG 1 2.580 -0.461 -0.868 0.00 0.00 +0.251 C ATOM 6 O LIG 1 2.116 0.295 -1.706 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 2.232 -1.896 -0.816 0.00 0.00 +0.058 C BRANCH 4 8 ATOM 8 C LIG 1 4.085 1.038 0.494 0.00 0.00 +0.038 A ATOM 9 C LIG 1 5.025 1.128 1.537 0.00 0.00 +0.032 A ATOM 10 C LIG 1 5.625 2.351 1.900 0.00 0.00 -0.016 A ATOM 11 C LIG 1 5.278 3.525 1.202 0.00 0.00 -0.018 A ATOM 12 C LIG 1 5.872 4.747 1.563 0.00 0.00 +0.008 A ATOM 13 C LIG 1 6.802 4.808 2.602 0.00 0.00 +0.001 A ATOM 14 C LIG 1 7.148 3.649 3.292 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.345 3.441 0.161 0.00 0.00 +0.010 A ATOM 16 C LIG 1 6.564 2.429 2.943 0.00 0.00 +0.008 A ATOM 17 C LIG 1 3.759 2.216 -0.185 0.00 0.00 +0.024 A ENDBRANCH 4 8 BRANCH 2 19 ATOM 18 C LIG 1 3.930 -4.246 1.353 0.00 0.00 +0.276 C ATOM 19 O LIG 1 2.885 -3.763 0.516 0.00 0.00 -0.497 OA ENDBRANCH 2 19 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 -0.161 -2.469 -1.363 0.00 0.00 -0.005 A ATOM 21 S LIG 1 -1.250 -1.426 -2.171 0.00 0.00 -0.093 S ATOM 22 C LIG 1 -2.583 -1.944 -1.215 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -2.186 -2.892 -0.289 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -0.795 -3.191 -0.370 0.00 0.00 +0.012 A BRANCH 22 25 ATOM 25 C LIG 1 -3.877 -1.408 -1.447 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -4.893 -2.147 -2.268 0.00 0.00 +0.204 A ATOM 27 O LIG 1 -4.655 -3.268 -2.711 0.00 0.00 -0.286 OA ATOM 28 C LIG 1 -6.206 -1.475 -2.488 0.00 0.00 +0.122 A ATOM 29 C LIG 1 -6.401 -0.287 -1.888 0.00 0.00 +0.104 A ATOM 30 N LIG 1 -5.476 0.377 -1.081 0.00 0.00 -0.349 N ATOM 31 C LIG 1 -4.234 -0.230 -0.909 0.00 0.00 +0.098 A BRANCH 30 32 ATOM 32 C LIG 1 -5.832 1.663 -0.424 0.00 0.00 +0.081 C ATOM 33 C LIG 1 -5.916 1.484 1.093 0.00 0.00 +0.030 C ATOM 34 C LIG 1 -4.859 2.778 -0.810 0.00 0.00 +0.030 C ENDBRANCH 30 32 BRANCH 28 35 ATOM 35 C LIG 1 -7.249 -2.070 -3.343 0.00 0.00 +0.342 C ATOM 36 O LIG 1 -7.105 -2.920 -4.204 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.480 -1.573 -3.099 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -9.042 -2.081 -3.726 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 8