REMARK Name = BDB055904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.514 -0.091 0.908 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.443 0.619 2.275 0.00 0.00 +0.024 C ATOM 3 C LIG 1 0.990 0.761 2.768 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.816 1.652 1.822 0.00 0.00 +0.075 C ATOM 5 C LIG 1 1.410 1.462 0.345 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.778 0.093 0.090 0.00 0.00 +0.024 C ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.047 2.153 -0.366 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.364 1.465 -0.700 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -8.399 1.760 -0.092 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.351 0.501 -1.686 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.279 0.190 -2.648 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -6.960 -0.776 -3.641 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.431 -0.388 -3.579 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.011 -0.472 -2.072 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -3.904 0.507 -1.637 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -3.905 0.818 -0.208 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -2.949 0.242 0.624 0.00 0.00 +0.302 C ATOM 18 N LIG 1 -1.670 0.350 0.128 0.00 0.00 -0.296 N ATOM 19 H LIG 1 -1.553 1.195 -0.414 0.00 0.00 +0.151 HD ATOM 20 O LIG 1 -3.216 -0.238 1.718 0.00 0.00 -0.253 OA ATOM 21 C LIG 1 -8.626 -0.080 -2.099 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.178 1.171 0.430 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -5.526 4.476 0.311 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -6.341 3.375 0.384 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -7.202 3.376 0.924 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -4.484 4.461 -0.341 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -5.951 5.715 1.148 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -7.460 5.934 1.233 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.744 7.426 -0.624 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.243 6.924 0.651 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.269 6.644 0.503 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -8.972 -1.365 -1.311 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.297 -1.734 -1.419 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -10.977 -1.067 -1.774 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -8.135 -2.029 -0.704 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -10.821 -2.946 -0.805 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 -10.960 -4.095 -1.804 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -11.070 -5.412 -1.317 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -11.241 -6.486 -2.196 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.301 -6.270 -3.572 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -11.180 -4.973 -4.078 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -11.027 -3.895 -3.202 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -12.114 -2.598 -0.071 0.00 0.00 -0.023 A ATOM 44 C LIG 1 -13.381 -2.732 -0.667 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -14.537 -2.369 0.027 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -14.453 -1.872 1.323 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -13.204 -1.717 1.921 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -12.044 -2.076 1.233 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 49 ATOM 49 N LIG 1 3.256 1.465 1.986 0.00 0.00 -0.296 N ATOM 50 H LIG 1 3.803 1.255 1.159 0.00 0.00 +0.151 HD ATOM 51 C LIG 1 3.903 1.593 3.191 0.00 0.00 +0.302 C ATOM 52 N LIG 1 5.301 1.609 3.106 0.00 0.00 -0.283 N ATOM 53 C LIG 1 5.970 2.365 2.028 0.00 0.00 +0.141 C ATOM 54 C LIG 1 7.088 1.600 1.310 0.00 0.00 +0.176 C ATOM 55 C LIG 1 8.405 1.767 2.086 0.00 0.00 +0.238 C ATOM 56 O LIG 1 8.999 2.841 2.155 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 8.860 0.611 2.737 0.00 0.00 -0.285 N ATOM 58 C LIG 1 8.397 0.399 4.114 0.00 0.00 +0.078 C ATOM 59 C LIG 1 9.240 -0.807 4.538 0.00 0.00 +0.025 C ATOM 60 C LIG 1 10.605 -0.535 3.914 0.00 0.00 +0.034 C ATOM 61 C LIG 1 6.907 0.145 4.351 0.00 0.00 +0.041 C ATOM 62 C LIG 1 10.332 0.487 2.801 0.00 0.00 +0.162 C ATOM 63 C LIG 1 6.052 1.417 4.351 0.00 0.00 +0.111 C ATOM 64 O LIG 1 3.301 1.645 4.262 0.00 0.00 -0.253 OA BRANCH 54 65 ATOM 65 N LIG 1 6.777 0.186 1.037 0.00 0.00 -0.301 N ATOM 66 H LIG 1 7.106 -0.478 1.727 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 5.702 -0.176 0.254 0.00 0.00 +0.230 C ATOM 68 O LIG 1 5.030 0.678 -0.328 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 5.361 -1.694 0.266 0.00 0.00 +0.137 C ATOM 70 C LIG 1 6.585 -2.610 0.279 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 4.414 -2.051 -0.814 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 4.076 -2.997 -0.665 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 4.966 -1.944 -2.163 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 11.030 0.087 1.494 0.00 0.00 +0.234 C ATOM 75 N LIG 1 10.229 -0.543 0.567 0.00 0.00 -0.303 N ATOM 76 H LIG 1 9.231 -0.463 0.706 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 12.245 0.220 1.357 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 10.673 -0.683 -0.811 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 10.358 -2.063 -1.387 0.00 0.00 -0.023 A ATOM 80 C LIG 1 10.115 -3.172 -0.558 0.00 0.00 +0.006 A ATOM 81 C LIG 1 9.843 -4.430 -1.101 0.00 0.00 +0.000 A ATOM 82 C LIG 1 9.858 -4.615 -2.479 0.00 0.00 +0.000 A ATOM 83 C LIG 1 10.134 -3.541 -3.315 0.00 0.00 +0.000 A ATOM 84 C LIG 1 10.390 -2.281 -2.777 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 10.069 0.488 -1.589 0.00 0.00 -0.023 A ATOM 86 C LIG 1 10.852 1.617 -1.867 0.00 0.00 +0.006 A ATOM 87 C LIG 1 10.310 2.709 -2.544 0.00 0.00 +0.000 A ATOM 88 C LIG 1 8.971 2.699 -2.934 0.00 0.00 +0.000 A ATOM 89 C LIG 1 8.180 1.588 -2.670 0.00 0.00 +0.000 A ATOM 90 C LIG 1 8.723 0.495 -1.993 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 4 49 TORSDOF 16