REMARK Name = BDB057753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 -1.433 -0.645 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.937 -1.668 -0.735 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.577 -1.936 -0.766 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.761 -2.125 -0.704 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 3.201 -2.347 -0.552 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 3.806 -1.206 0.057 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.186 -1.401 1.439 0.00 0.00 +0.148 C ATOM 8 C LIG 1 5.119 -0.232 1.896 0.00 0.00 +0.133 C ATOM 9 C LIG 1 4.121 0.772 2.409 0.00 0.00 -0.021 A ATOM 10 C LIG 1 2.900 0.146 2.684 0.00 0.00 -0.040 A ATOM 11 C LIG 1 1.827 0.858 3.197 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.982 2.228 3.412 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.205 2.861 3.136 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.290 2.131 2.646 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.967 -1.325 2.385 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 5.950 0.302 0.842 0.00 0.00 -0.304 N ATOM 17 H LIG 1 5.505 0.989 0.247 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.950 -0.469 0.286 0.00 0.00 +0.234 C ATOM 19 O LIG 1 7.226 -1.595 0.687 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 7.648 0.213 -0.911 0.00 0.00 +0.162 C ATOM 21 N LIG 1 8.863 -0.486 -1.315 0.00 0.00 -0.288 N ATOM 22 C LIG 1 10.029 -0.322 -0.603 0.00 0.00 +0.237 C ATOM 23 O LIG 1 10.078 0.357 0.428 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 8.729 -1.065 -2.641 0.00 0.00 +0.109 C ATOM 25 C LIG 1 7.234 -1.054 -2.909 0.00 0.00 +0.021 C ATOM 26 C LIG 1 6.767 0.193 -2.162 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 11.286 -1.066 -1.117 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 11.320 -2.531 -0.606 0.00 0.00 +0.018 C ATOM 29 C LIG 1 11.676 -2.691 0.887 0.00 0.00 +0.006 C ATOM 30 C LIG 1 13.169 -2.593 1.222 0.00 0.00 +0.000 C ATOM 31 C LIG 1 14.096 -3.053 0.096 0.00 0.00 +0.000 C ATOM 32 C LIG 1 13.414 -4.050 -0.824 0.00 0.00 +0.000 C ATOM 33 C LIG 1 12.204 -3.425 -1.513 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 12.442 -0.285 -0.696 0.00 0.00 -0.302 N ATOM 35 H LIG 1 12.426 -0.021 0.286 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 13.033 0.626 -1.546 0.00 0.00 +0.230 C ATOM 37 O LIG 1 12.740 0.728 -2.737 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 14.103 1.503 -0.863 0.00 0.00 +0.137 C ATOM 39 C LIG 1 13.424 2.721 -0.251 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 15.122 1.939 -1.840 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 14.624 2.217 -2.691 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 16.024 0.846 -2.190 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 27 34 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 43 ATOM 43 C LIG 1 -3.536 -1.135 -0.493 0.00 0.00 +0.249 C BRANCH 43 44 ATOM 44 O LIG 1 -3.785 -0.638 0.825 0.00 0.00 -0.362 OA BRANCH 44 46 ATOM 45 C LIG 1 -4.964 1.555 0.503 0.00 0.00 +0.133 C ATOM 46 C LIG 1 -3.664 0.785 0.899 0.00 0.00 +0.148 C ATOM 47 C LIG 1 -3.362 1.204 2.353 0.00 0.00 +0.069 C ATOM 48 C LIG 1 -3.895 2.603 2.376 0.00 0.00 -0.040 A ATOM 49 C LIG 1 -3.628 3.605 3.293 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.274 4.833 3.132 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.175 5.043 2.076 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.440 4.023 1.158 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -4.791 2.808 1.317 0.00 0.00 -0.021 A BRANCH 45 55 ATOM 54 C LIG 1 -6.838 -0.025 0.111 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -6.180 0.877 0.910 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -6.535 1.066 1.842 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -6.506 -0.270 -1.047 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 -9.916 0.452 -0.150 0.00 0.00 +0.237 C ATOM 59 N LIG 1 -9.233 -0.731 0.022 0.00 0.00 -0.288 N ATOM 60 C LIG 1 -8.006 -0.738 0.818 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -7.662 -2.223 0.993 0.00 0.00 +0.033 C ATOM 62 C LIG 1 -9.014 -2.912 0.861 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -9.727 -2.082 -0.192 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -9.476 1.514 0.307 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 -11.259 0.444 -0.921 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 -11.110 1.124 -2.302 0.00 0.00 +0.018 C ATOM 67 C LIG 1 -12.496 1.321 -2.966 0.00 0.00 +0.006 C ATOM 68 C LIG 1 -12.582 0.783 -4.392 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -12.139 -0.672 -4.442 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -10.745 -0.888 -3.843 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -10.138 0.376 -3.236 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 -12.789 0.581 1.003 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -12.145 1.217 -0.041 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -11.820 2.161 0.144 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -12.886 -0.644 1.085 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -13.341 1.537 2.083 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -12.198 1.970 2.996 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -15.666 0.844 2.233 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -14.369 0.857 2.901 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -14.053 -0.113 3.026 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 45 55 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 21