REMARK Name = BDB043391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.097 -1.945 1.472 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.865 -2.180 0.511 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.516 -2.236 -0.440 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.123 -1.985 2.678 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.186 -2.706 0.822 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.145 -4.251 0.895 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.754 -5.021 -0.389 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.982 -5.388 -1.252 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.835 -6.707 -2.018 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.396 -6.946 -2.451 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.453 -7.035 -1.251 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.968 -6.291 -0.017 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.258 -2.124 -0.130 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 2.832 -2.240 -1.496 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 2.130 -1.578 -1.636 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.585 -0.638 0.112 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 4.025 -0.241 1.537 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 4.387 1.173 1.559 0.00 0.00 -0.278 N ATOM 19 H LIG 1 5.331 1.470 1.345 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 3.478 2.187 1.561 0.00 0.00 +0.401 C ATOM 21 O LIG 1 2.263 2.062 1.615 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 4.147 3.360 1.483 0.00 0.00 -0.449 OA BRANCH 22 23 ATOM 23 C LIG 1 3.334 4.545 1.462 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 2.743 4.810 0.064 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 3.750 4.885 -1.012 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 3.104 4.761 -2.337 0.00 0.00 +0.112 C ATOM 27 C LIG 1 3.990 5.318 -3.461 0.00 0.00 +0.175 C ATOM 28 O LIG 1 4.225 6.727 -3.330 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 4.190 7.178 -1.970 0.00 0.00 +0.175 C ATOM 30 C LIG 1 4.597 6.096 -0.957 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 5.164 -1.117 2.127 0.00 0.00 +0.003 C ATOM 32 C LIG 1 6.462 -1.080 1.314 0.00 0.00 +0.009 C ATOM 33 C LIG 1 5.455 -0.733 3.585 0.00 0.00 +0.009 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.504 -1.671 0.871 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 -1.289 -0.763 -0.300 0.00 0.00 -0.295 NA ATOM 36 H LIG 1 -0.806 0.054 0.086 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -2.502 -0.256 -1.006 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -3.630 0.138 -0.019 0.00 0.00 +0.233 C ATOM 39 N LIG 1 -3.457 1.288 0.753 0.00 0.00 -0.300 N ATOM 40 C LIG 1 -4.548 1.695 1.636 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -5.377 2.788 0.959 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -4.493 3.975 0.543 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -3.284 3.493 -0.279 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -2.531 2.380 0.452 0.00 0.00 +0.110 C ATOM 45 O LIG 1 -4.619 -0.587 0.127 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 O LIG 1 -3.974 4.662 1.685 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 -4.902 5.556 2.289 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 -4.248 6.253 3.343 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 -5.127 7.144 4.011 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -2.983 -1.223 -2.111 0.00 0.00 +0.063 C BRANCH 50 51 ATOM 51 C LIG 1 -3.710 -0.501 -3.228 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -2.997 0.035 -4.309 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -3.666 0.708 -5.333 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.051 0.856 -5.284 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.768 0.332 -4.211 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.102 -0.343 -3.187 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 C LIG 1 -2.160 -3.014 0.505 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 -2.333 -3.958 1.703 0.00 0.00 +0.002 C BRANCH 58 60 ATOM 59 C LIG 1 -4.444 -5.141 0.871 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -3.000 -5.285 1.329 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 34 57 ENDBRANCH 1 34 TORSDOF 25