REMARK Name = BDB044536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.667 1.070 -1.423 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -2.180 1.942 -1.355 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.056 0.049 -0.585 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.625 -1.101 -0.691 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.054 0.436 0.522 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.894 -0.744 0.736 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.401 -1.628 0.807 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.212 -0.757 0.330 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.789 0.261 -0.052 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.902 -2.136 0.401 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.344 -1.936 0.344 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.702 -1.429 -0.457 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.052 -1.686 1.480 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.642 -1.879 2.614 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.255 -1.176 1.139 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.207 -0.777 2.158 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -11.424 -0.261 1.375 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.645 -1.971 3.013 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.655 0.370 3.013 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.395 -3.101 -0.685 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.605 -2.647 -2.112 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.567 -2.030 -2.824 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.766 -1.598 -4.135 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.002 -1.782 -4.751 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.039 -2.403 -4.057 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.841 -2.837 -2.746 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.325 0.823 1.814 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.858 2.237 1.806 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.701 3.311 1.974 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.699 3.280 2.138 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -1.943 4.443 1.883 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.678 4.160 1.682 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -0.609 2.793 1.652 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.930 0.828 -2.670 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.507 0.251 -2.487 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.429 -1.181 -2.351 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.257 -1.373 -1.675 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.268 0.793 -1.274 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.509 0.755 -0.367 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.065 0.543 0.521 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.763 0.827 -1.520 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.268 0.983 -2.626 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.965 0.701 -0.389 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.569 2.088 -0.574 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 6.736 -0.347 0.960 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.349 -0.063 0.196 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.430 0.088 0.945 0.00 0.00 +0.233 C ATOM 48 O LIG 1 4.690 0.008 1.926 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 7.375 -0.830 2.180 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 7.793 0.357 3.106 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 8.589 -0.093 4.207 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 8.038 -0.697 4.737 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 8.487 1.554 2.452 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 9.480 1.185 1.388 0.00 0.00 +0.309 C ATOM 55 O LIG 1 9.161 0.966 0.223 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 11.733 0.755 0.923 0.00 0.00 +0.280 C ATOM 57 O LIG 1 10.740 1.112 1.886 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 8.517 -1.824 1.857 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 8.041 -3.271 1.588 0.00 0.00 -0.015 C ATOM 60 C LIG 1 7.157 -3.398 0.348 0.00 0.00 +0.007 C ATOM 61 C LIG 1 9.257 -4.192 1.444 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -0.984 2.049 -3.621 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 -0.122 3.285 -3.294 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -0.087 4.217 -4.513 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -0.639 4.071 -2.090 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27