REMARK Name = BDB059748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.519 -0.814 -1.022 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -3.545 0.674 -1.479 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.153 1.294 -1.669 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -1.457 0.868 -2.959 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.578 -0.618 -3.318 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.486 -1.022 -4.322 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.034 -2.365 -3.814 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.168 -2.290 -2.305 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.382 -1.494 -2.178 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.160 -1.570 -1.056 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.836 -2.291 -0.101 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.298 -1.424 0.600 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -4.001 -1.034 0.355 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.292 -1.460 0.949 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -6.153 -1.437 -0.289 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.651 -1.829 2.061 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -6.403 -3.108 2.050 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -7.158 -2.998 1.363 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -5.601 -4.261 1.653 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -4.959 -2.008 4.511 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -4.492 -1.794 3.074 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.009 -1.618 -1.567 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.177 -2.350 -1.579 0.00 0.00 -0.299 N ATOM 24 H LIG 1 2.299 -3.063 -2.284 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.921 -0.521 -1.018 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.394 -1.769 -1.014 0.00 0.00 +0.190 C BRANCH 26 27 ATOM 27 C LIG 1 4.407 -2.885 -0.810 0.00 0.00 -0.018 A ATOM 28 C LIG 1 4.529 -3.479 0.458 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.424 -4.529 0.670 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.203 -5.005 -0.382 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.086 -4.434 -1.647 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.190 -3.385 -1.863 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.904 -0.652 -1.974 0.00 0.00 +0.241 C ATOM 34 N LIG 1 4.713 0.367 -1.480 0.00 0.00 -0.288 N ATOM 35 O LIG 1 3.616 -0.702 -3.179 0.00 0.00 -0.273 OA BRANCH 34 36 ATOM 36 C LIG 1 4.997 1.505 -2.362 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C LIG 1 4.143 2.728 -2.084 0.00 0.00 +0.059 A ATOM 38 N LIG 1 4.798 3.897 -1.852 0.00 0.00 -0.258 NA ATOM 39 C LIG 1 4.044 4.986 -1.580 0.00 0.00 +0.111 A ATOM 40 C LIG 1 2.660 4.974 -1.519 0.00 0.00 +0.020 A ATOM 41 C LIG 1 2.005 3.776 -1.770 0.00 0.00 +0.003 A ATOM 42 C LIG 1 2.751 2.638 -2.063 0.00 0.00 +0.025 A ENDBRANCH 36 37 ENDBRANCH 34 36 BRANCH 34 43 ATOM 43 C LIG 1 5.247 0.428 -0.111 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 C LIG 1 4.407 1.210 0.875 0.00 0.00 +0.059 A ATOM 45 N LIG 1 3.334 0.580 1.413 0.00 0.00 -0.258 NA ATOM 46 C LIG 1 2.557 1.283 2.266 0.00 0.00 +0.111 A ATOM 47 C LIG 1 2.811 2.591 2.637 0.00 0.00 +0.020 A ATOM 48 C LIG 1 3.925 3.220 2.096 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.740 2.522 1.211 0.00 0.00 +0.025 A ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 50 ATOM 50 C LIG 1 -4.435 1.601 -0.623 0.00 0.00 +0.110 C BRANCH 50 51 ATOM 51 N LIG 1 -3.893 1.864 0.699 0.00 0.00 -0.311 N ATOM 52 H LIG 1 -3.769 1.058 1.296 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -3.263 3.047 1.024 0.00 0.00 +0.244 C ATOM 54 O LIG 1 -3.160 4.002 0.263 0.00 0.00 -0.270 OA BRANCH 53 55 ATOM 55 C LIG 1 -2.642 3.103 2.376 0.00 0.00 +0.037 A ATOM 56 C LIG 1 -3.172 2.401 3.467 0.00 0.00 +0.013 A ATOM 57 C LIG 1 -2.532 2.453 4.706 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -1.383 3.228 4.868 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -0.873 3.956 3.793 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -1.501 3.896 2.550 0.00 0.00 +0.013 A ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 2 50 TORSDOF 15