REMARK Name = BDB062817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.304 0.442 -0.586 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.379 -0.497 0.021 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 0.240 -1.705 -0.600 0.00 0.00 +0.328 C ATOM 4 O LIG 1 1.030 -2.160 -1.418 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -1.071 -2.407 -0.183 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -2.232 -1.514 -0.386 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -2.547 -1.181 -1.774 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -2.811 -2.456 -2.572 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -1.654 -3.444 -2.448 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.036 -1.002 0.630 0.00 0.00 +0.288 C ATOM 11 O LIG 1 -3.874 -0.120 0.459 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -2.860 -1.561 2.032 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -1.964 -1.108 2.738 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -3.861 -2.677 2.427 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -5.159 -2.088 2.324 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 -6.253 -2.897 2.756 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.063 -3.222 4.237 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -4.755 -3.970 4.444 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -7.560 -2.113 2.550 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -8.168 -2.181 1.131 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -7.301 -1.596 0.034 0.00 0.00 -0.044 C ATOM 22 C LIG 1 -6.414 -2.537 -0.741 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -7.299 -0.287 -0.291 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -8.117 0.732 0.321 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.172 1.324 -0.261 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -9.646 1.051 -1.595 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -9.398 1.777 -2.699 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -8.612 3.065 -2.864 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -9.116 4.198 -1.968 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -7.085 2.794 -2.920 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -6.126 3.758 -2.190 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.077 3.477 -0.687 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -4.696 3.623 -2.755 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -4.394 2.737 -3.560 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -3.654 4.636 -2.251 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -2.221 4.280 -2.723 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -1.160 4.982 -1.882 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -0.570 6.190 -2.582 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -0.684 4.646 -0.661 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -0.981 3.553 0.353 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -2.294 2.787 0.370 0.00 0.00 +0.020 C ATOM 42 C LIG 1 0.204 2.580 0.418 0.00 0.00 +0.143 C ATOM 43 O LIG 1 0.921 2.575 1.421 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 -3.573 -3.171 3.873 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -2.300 -4.023 3.976 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -1.283 -3.705 -0.981 0.00 0.00 +0.034 C ATOM 47 C LIG 1 0.514 1.741 -0.815 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -3.732 -3.742 1.492 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -4.214 -4.505 1.850 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -1.918 2.888 -2.700 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -2.596 2.457 -3.268 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -4.041 5.924 -2.753 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -4.208 6.891 -1.722 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 2.642 0.546 0.206 0.00 0.00 +0.027 C ATOM 55 C LIG 1 3.515 1.673 -0.369 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 3.395 -0.813 0.208 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 6.451 -0.040 2.551 0.00 0.00 +0.147 C ATOM 58 C LIG 1 7.416 -1.047 1.873 0.00 0.00 +0.147 C ATOM 59 C LIG 1 6.710 -2.370 1.571 0.00 0.00 +0.034 C ATOM 60 C LIG 1 5.481 -2.197 0.662 0.00 0.00 +0.006 C ATOM 61 C LIG 1 4.839 -0.798 0.748 0.00 0.00 -0.008 C ATOM 62 C LIG 1 4.971 -0.275 2.179 0.00 0.00 +0.037 C BRANCH 57 64 ATOM 63 C LIG 1 6.095 0.986 4.673 0.00 0.00 +0.194 C ATOM 64 O LIG 1 6.624 -0.136 3.975 0.00 0.00 -0.377 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 7.873 -0.478 0.632 0.00 0.00 -0.374 OA BRANCH 65 66 ATOM 66 C LIG 1 9.230 -0.795 0.310 0.00 0.00 +0.161 C BRANCH 66 67 ATOM 67 C LIG 1 10.150 0.287 0.859 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 11.650 -0.006 0.739 0.00 0.00 +0.087 C BRANCH 68 69 ATOM 69 N LIG 1 12.114 -0.108 -0.652 0.00 0.00 -0.297 NA ATOM 70 C LIG 1 13.413 0.554 -0.891 0.00 0.00 +0.118 C ATOM 71 C LIG 1 14.672 -0.361 -0.846 0.00 0.00 +0.077 C ATOM 72 C LIG 1 15.873 0.402 -1.421 0.00 0.00 +0.042 C ATOM 73 C LIG 1 15.007 -0.803 0.586 0.00 0.00 +0.042 C ATOM 74 O LIG 1 14.543 -1.560 -1.643 0.00 0.00 -0.371 OA ATOM 75 C LIG 1 13.235 -1.739 -2.198 0.00 0.00 +0.176 C ATOM 76 C LIG 1 12.137 -1.501 -1.149 0.00 0.00 +0.112 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 77 ATOM 77 O LIG 1 -8.482 -3.556 0.852 0.00 0.00 -0.370 OA BRANCH 77 78 ATOM 78 C LIG 1 -9.675 -3.690 0.068 0.00 0.00 +0.188 C BRANCH 78 79 ATOM 79 C LIG 1 -9.854 -5.163 -0.273 0.00 0.00 +0.184 C BRANCH 79 80 ATOM 80 O LIG 1 -8.768 -5.604 -1.093 0.00 0.00 -0.393 OA ATOM 81 H LIG 1 -7.962 -5.286 -0.639 0.00 0.00 +0.209 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 20 77 TORSDOF 16