REMARK Name = BDB044267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.045 -0.426 -1.447 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.531 -0.168 -2.287 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.268 -0.582 -0.315 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.557 -1.362 0.591 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.253 -1.233 -1.614 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 4.087 -1.875 -0.090 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.178 -2.683 -0.689 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.286 -0.833 -0.525 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.423 0.317 -0.105 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.136 -1.626 0.894 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 6.254 -0.824 0.192 0.00 0.00 +0.234 C ATOM 12 N LIG 1 6.603 0.335 0.852 0.00 0.00 -0.301 N ATOM 13 H LIG 1 6.398 0.393 1.844 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 6.739 -1.151 -0.889 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 7.665 1.216 0.356 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 8.950 0.857 1.102 0.00 0.00 +0.328 C ATOM 17 O LIG 1 8.981 0.405 2.243 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 10.043 1.152 0.346 0.00 0.00 -0.467 OA ATOM 19 C LIG 1 11.288 0.841 0.974 0.00 0.00 +0.280 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 7.329 2.687 0.626 0.00 0.00 +0.088 C BRANCH 20 21 ATOM 21 C LIG 1 6.267 3.237 -0.270 0.00 0.00 +0.038 A ATOM 22 N LIG 1 5.023 2.674 -0.443 0.00 0.00 -0.348 N ATOM 23 H LIG 1 4.665 1.808 -0.041 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 4.329 3.467 -1.314 0.00 0.00 +0.196 A ATOM 25 N LIG 1 5.046 4.493 -1.711 0.00 0.00 -0.244 NA ATOM 26 C LIG 1 6.248 4.365 -1.067 0.00 0.00 +0.133 A ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 5.641 -2.934 1.550 0.00 0.00 +0.015 C ATOM 28 C LIG 1 6.350 -3.877 0.565 0.00 0.00 +0.010 C BRANCH 27 30 ATOM 29 C LIG 1 5.896 -1.973 3.921 0.00 0.00 +0.004 C ATOM 30 C LIG 1 6.570 -2.689 2.758 0.00 0.00 +0.002 C ENDBRANCH 27 30 ENDBRANCH 10 27 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 31 ATOM 31 C LIG 1 2.816 -1.092 -3.050 0.00 0.00 +0.012 C ATOM 32 C LIG 1 3.874 -2.149 -3.372 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.369 0.304 -3.349 0.00 0.00 +0.009 C ENDBRANCH 5 31 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -1.056 0.202 -0.355 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -2.074 -0.817 -0.590 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.352 -1.394 0.200 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.344 -1.295 -1.853 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -1.786 -0.859 -2.858 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.344 -2.473 -1.891 0.00 0.00 +0.158 C ATOM 40 C LIG 1 -4.248 -2.445 -3.118 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 N LIG 1 -4.026 -2.732 -0.596 0.00 0.00 -0.292 N ATOM 42 C LIG 1 -5.202 -2.178 -0.092 0.00 0.00 +0.237 C ATOM 43 O LIG 1 -5.709 -2.690 0.919 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -3.459 -3.853 0.164 0.00 0.00 +0.133 C BRANCH 42 45 ATOM 45 C LIG 1 -5.950 -0.987 -0.779 0.00 0.00 +0.166 C BRANCH 45 46 ATOM 46 N LIG 1 -7.216 -0.782 -0.058 0.00 0.00 -0.269 N ATOM 47 H LIG 1 -7.973 -1.428 -0.224 0.00 0.00 +0.153 HD ATOM 48 C LIG 1 -7.282 -0.213 1.181 0.00 0.00 +0.401 C ATOM 49 O LIG 1 -6.370 0.371 1.744 0.00 0.00 -0.226 OA BRANCH 48 50 ATOM 50 O LIG 1 -8.523 -0.417 1.680 0.00 0.00 -0.445 OA BRANCH 50 51 ATOM 51 C LIG 1 -8.875 0.076 2.997 0.00 0.00 +0.107 C ATOM 52 C LIG 1 -8.805 1.608 3.055 0.00 0.00 +0.055 C ATOM 53 C LIG 1 -10.337 -0.355 3.195 0.00 0.00 +0.055 C ATOM 54 C LIG 1 -8.021 -0.581 4.088 0.00 0.00 +0.055 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 55 ATOM 55 C LIG 1 -5.137 0.309 -0.936 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 -5.908 1.482 -1.504 0.00 0.00 -0.045 A ATOM 57 C LIG 1 -6.196 2.596 -0.702 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -6.912 3.678 -1.219 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.340 3.662 -2.545 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -7.053 2.565 -3.356 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -6.339 1.480 -2.839 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 45 55 ENDBRANCH 42 45 ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -1.336 0.928 0.968 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C LIG 1 -0.751 2.351 1.088 0.00 0.00 -0.015 C ATOM 64 C LIG 1 0.765 2.397 0.916 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -1.429 3.333 0.128 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 3 34 TORSDOF 24