REMARK Name = BDB051387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.926 -0.242 -0.493 0.00 0.00 -0.293 N ATOM 2 C LIG 1 -1.849 -1.073 -1.139 0.00 0.00 +0.247 C ATOM 3 O LIG 1 -1.710 -1.478 -2.294 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.059 -1.536 -0.448 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.218 -0.761 -0.473 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -5.394 -1.232 0.135 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -5.394 -2.498 0.756 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -4.236 -3.285 0.729 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -3.073 -2.812 0.115 0.00 0.00 +0.016 A BRANCH 7 10 ATOM 10 O LIG 1 -6.568 -2.863 1.363 0.00 0.00 -0.495 OA ATOM 11 C LIG 1 -6.643 -4.175 1.908 0.00 0.00 +0.277 C ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 C LIG 1 -6.616 -0.349 0.139 0.00 0.00 +0.146 C BRANCH 12 13 ATOM 13 N LIG 1 -6.657 0.461 1.329 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -6.411 0.036 2.211 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -7.476 1.542 1.420 0.00 0.00 +0.400 C ATOM 16 O LIG 1 -8.096 2.043 0.494 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -7.508 1.966 2.708 0.00 0.00 -0.454 OA ATOM 18 C LIG 1 -8.343 3.104 2.920 0.00 0.00 +0.282 C ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 -0.970 0.256 0.900 0.00 0.00 +0.070 C ATOM 20 C LIG 1 -2.017 1.348 1.110 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -1.058 -0.832 1.968 0.00 0.00 +0.028 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 0.280 0.089 -1.270 0.00 0.00 +0.129 C BRANCH 22 23 ATOM 23 C LIG 1 1.466 -0.909 -1.118 0.00 0.00 +0.097 C BRANCH 23 24 ATOM 24 N LIG 1 1.010 -2.314 -1.042 0.00 0.00 -0.324 NA ATOM 25 H LIG 1 1.815 -2.935 -1.110 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 0.396 -2.504 -1.839 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.412 -0.621 0.084 0.00 0.00 +0.133 C BRANCH 27 28 ATOM 28 O LIG 1 3.514 -1.546 0.078 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 3.840 -1.624 -0.840 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 2.983 0.810 0.188 0.00 0.00 +0.045 C BRANCH 30 31 ATOM 31 C LIG 1 3.687 1.341 -1.072 0.00 0.00 +0.074 C ATOM 32 C LIG 1 4.040 2.823 -0.924 0.00 0.00 +0.017 C BRANCH 31 35 ATOM 33 N LIG 1 6.029 0.711 -0.654 0.00 0.00 -0.315 N ATOM 34 H LIG 1 5.967 1.304 0.162 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.908 0.498 -1.418 0.00 0.00 +0.216 C ATOM 36 O LIG 1 4.835 -0.380 -2.277 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 7.232 -0.077 -0.822 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 8.077 0.356 -2.021 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 8.047 2.904 -1.712 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.886 1.639 -1.802 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 17