REMARK Name = BDB060244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.225 -0.113 0.101 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.020 -0.758 -0.022 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -0.986 -1.774 -0.041 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -2.292 1.088 0.364 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.247 -0.067 0.240 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 C LIG 1 1.337 -0.911 -0.436 0.00 0.00 +0.236 C ATOM 7 N LIG 1 2.276 -0.197 -1.146 0.00 0.00 -0.305 N ATOM 8 H LIG 1 2.365 0.797 -0.963 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.348 -2.140 -0.355 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.483 -0.843 -1.633 0.00 0.00 +0.200 C BRANCH 10 11 ATOM 11 C LIG 1 4.600 -0.549 -0.633 0.00 0.00 +0.231 C ATOM 12 N LIG 1 5.401 -1.626 -0.328 0.00 0.00 -0.303 N ATOM 13 H LIG 1 5.449 -2.362 -1.024 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.741 0.568 -0.138 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 6.613 -1.453 0.472 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 7.792 -1.282 -0.502 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.909 -0.708 0.052 0.00 0.00 -0.302 N ATOM 18 H LIG 1 8.939 -0.500 1.048 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 7.753 -1.679 -1.666 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 10.185 -0.627 -0.661 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 11.282 -0.473 0.418 0.00 0.00 +0.234 C ATOM 22 N LIG 1 12.578 -0.432 -0.058 0.00 0.00 -0.302 N ATOM 23 H LIG 1 12.697 -0.812 -0.991 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 10.998 -0.418 1.614 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 13.745 -0.603 0.811 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 13.828 -2.108 1.184 0.00 0.00 +0.231 C ATOM 27 O LIG 1 13.114 -2.967 0.670 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 14.822 -2.499 2.033 0.00 0.00 -0.328 N ATOM 29 H LIG 1 15.378 -1.866 2.585 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 14.832 -3.478 2.293 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 13.852 0.363 2.008 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 14.109 1.842 1.641 0.00 0.00 -0.015 C ATOM 33 C LIG 1 14.544 2.611 2.894 0.00 0.00 +0.007 C ATOM 34 C LIG 1 12.898 2.539 1.025 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 10.187 0.534 -1.673 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 11.144 0.331 -2.828 0.00 0.00 -0.045 A ATOM 37 C LIG 1 10.969 -0.747 -3.709 0.00 0.00 +0.004 A ATOM 38 C LIG 1 11.859 -0.957 -4.761 0.00 0.00 +0.000 A ATOM 39 C LIG 1 12.926 -0.082 -4.954 0.00 0.00 +0.000 A ATOM 40 C LIG 1 13.099 1.005 -4.100 0.00 0.00 +0.000 A ATOM 41 C LIG 1 12.211 1.214 -3.043 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 C LIG 1 6.865 -2.683 1.352 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 5.969 -2.691 2.582 0.00 0.00 +0.158 C BRANCH 43 44 ATOM 44 O LIG 1 6.367 -1.658 3.477 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 7.198 -1.939 3.906 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 15 42 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 46 ATOM 46 C LIG 1 0.537 0.061 1.758 0.00 0.00 +0.141 C ATOM 47 C LIG 1 1.756 0.930 2.049 0.00 0.00 +0.040 C BRANCH 46 48 ATOM 48 O LIG 1 -0.562 0.639 2.476 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -1.089 1.188 1.856 0.00 0.00 +0.210 HD ENDBRANCH 46 48 ENDBRANCH 5 46 ENDBRANCH 2 5 BRANCH 1 50 ATOM 50 C LIG 1 -3.466 -0.984 -0.152 0.00 0.00 +0.159 C BRANCH 50 52 ATOM 51 C LIG 1 -5.824 -0.970 0.581 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -4.648 -0.297 0.344 0.00 0.00 -0.302 N ATOM 53 H LIG 1 -4.588 0.716 0.470 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -5.918 -2.197 0.522 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 -7.026 -0.076 0.918 0.00 0.00 +0.159 C BRANCH 55 57 ATOM 56 C LIG 1 -9.175 -0.025 -0.313 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -8.192 -0.732 0.333 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -8.137 -1.744 0.240 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -9.192 1.206 -0.365 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -10.230 -0.887 -1.024 0.00 0.00 +0.169 C BRANCH 60 62 ATOM 61 C LIG 1 -12.452 -0.117 -0.228 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -11.438 -0.083 -1.165 0.00 0.00 -0.302 N ATOM 63 H LIG 1 -11.335 0.793 -1.675 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 -12.484 -0.916 0.700 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 -13.612 0.843 -0.571 0.00 0.00 +0.159 C BRANCH 65 68 ATOM 66 C LIG 1 -15.360 -1.056 -3.361 0.00 0.00 +0.109 C ATOM 67 C LIG 1 -14.302 -0.213 -2.701 0.00 0.00 +0.211 C ATOM 68 N LIG 1 -14.567 0.085 -1.383 0.00 0.00 -0.304 N ATOM 69 H LIG 1 -15.183 -0.545 -0.883 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 -13.294 0.168 -3.297 0.00 0.00 -0.276 OA ENDBRANCH 65 68 BRANCH 65 71 ATOM 71 C LIG 1 -14.302 1.372 0.693 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 -13.397 2.215 1.617 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -14.185 2.641 2.860 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -12.829 3.449 0.914 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 61 65 ENDBRANCH 60 62 BRANCH 60 75 ATOM 75 C LIG 1 -9.711 -1.293 -2.394 0.00 0.00 +0.152 C BRANCH 75 76 ATOM 76 C LIG 1 -10.520 -2.440 -2.926 0.00 0.00 +0.307 C ATOM 77 O LIG 1 -10.150 -3.605 -2.875 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 -11.704 -2.087 -3.470 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 -11.940 -1.132 -3.393 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 60 75 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 80 ATOM 80 C LIG 1 -7.218 0.102 2.430 0.00 0.00 +0.043 C BRANCH 80 81 ATOM 81 C LIG 1 -6.085 0.840 3.136 0.00 0.00 +0.123 C BRANCH 81 82 ATOM 82 C LIG 1 -5.848 2.190 2.525 0.00 0.00 +0.305 C ATOM 83 O LIG 1 -5.176 2.394 1.526 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 -6.518 3.184 3.133 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 -6.321 3.976 2.590 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 55 80 ENDBRANCH 51 55 ENDBRANCH 50 52 BRANCH 50 86 ATOM 86 C LIG 1 -3.593 -1.369 -1.639 0.00 0.00 +0.043 C BRANCH 86 87 ATOM 87 C LIG 1 -3.789 -0.189 -2.596 0.00 0.00 +0.123 C BRANCH 87 88 ATOM 88 C LIG 1 -5.176 0.397 -2.550 0.00 0.00 +0.305 C ATOM 89 O LIG 1 -6.229 -0.209 -2.458 0.00 0.00 -0.251 OA BRANCH 88 90 ATOM 90 O LIG 1 -5.166 1.738 -2.659 0.00 0.00 -0.481 OA ATOM 91 H LIG 1 -6.109 2.003 -2.600 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 50 86 ENDBRANCH 1 50 TORSDOF 40