REMARK Name = BDB058689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.505 0.573 0.082 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -3.084 1.493 0.143 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.702 -0.430 -0.434 0.00 0.00 +0.213 C ATOM 4 O LIG 1 -3.000 -1.617 -0.368 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -7.943 -0.936 1.362 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.852 -0.152 1.081 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -6.709 1.300 1.128 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -5.263 1.486 1.586 0.00 0.00 +0.055 C ATOM 9 C LIG 1 -4.513 0.240 1.076 0.00 0.00 +0.092 C ATOM 10 C LIG 1 -5.608 -0.736 0.603 0.00 0.00 +0.131 C ATOM 11 O LIG 1 -7.965 -2.132 1.046 0.00 0.00 -0.274 OA BRANCH 7 12 ATOM 12 C LIG 1 -6.943 1.978 -0.244 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -7.818 1.316 -1.068 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -8.106 0.376 -0.827 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -6.469 3.079 -0.519 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -8.220 1.822 -2.374 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -8.761 0.670 -3.200 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -10.143 0.496 -3.409 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -10.595 -0.607 -4.150 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -9.693 -1.539 -4.659 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.328 -1.377 -4.441 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.158 1.496 -2.903 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -10.604 2.423 -1.825 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -7.865 -0.281 -3.716 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -9.239 2.965 -2.237 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 5 26 ATOM 26 C LIG 1 -9.133 -0.333 2.148 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -8.995 -0.643 3.664 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -10.216 -0.171 4.494 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -9.927 1.079 5.317 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -8.784 0.855 6.307 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -7.706 -0.090 5.779 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.674 -0.110 4.256 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -11.418 -0.344 1.137 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -10.308 -1.014 1.591 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -10.169 -1.991 1.351 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -11.555 0.869 1.295 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -12.531 -1.236 0.522 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.996 -2.152 -0.577 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -14.912 -0.887 0.164 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -13.574 -0.357 -0.060 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -13.496 0.558 0.397 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 5 26 ENDBRANCH 1 9 BRANCH 3 42 ATOM 42 C LIG 1 -1.434 0.091 -1.088 0.00 0.00 +0.096 C BRANCH 42 43 ATOM 43 C LIG 1 -0.367 -0.989 -1.286 0.00 0.00 +0.009 C BRANCH 43 44 ATOM 44 C LIG 1 0.176 -1.526 0.043 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 C LIG 1 1.225 -2.627 -0.141 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 2.624 -2.142 -0.533 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 3.282 -1.290 0.557 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 4.803 -1.185 0.418 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 5.263 -0.462 -0.850 0.00 0.00 +0.001 C BRANCH 49 50 ATOM 50 C LIG 1 6.782 -0.287 -0.842 0.00 0.00 +0.013 C BRANCH 50 51 ATOM 51 C LIG 1 7.284 0.441 -2.088 0.00 0.00 +0.089 C BRANCH 51 52 ATOM 52 C LIG 1 8.742 0.614 -2.027 0.00 0.00 -0.097 C ATOM 53 C LIG 1 9.934 0.725 -1.928 0.00 0.00 -0.064 C BRANCH 53 54 ATOM 54 C LIG 1 11.355 0.823 -1.760 0.00 0.00 +0.051 A ATOM 55 C LIG 1 12.107 -0.157 -1.072 0.00 0.00 +0.005 A ATOM 56 C LIG 1 13.501 0.025 -0.947 0.00 0.00 +0.048 A ATOM 57 C LIG 1 14.270 -0.951 -0.264 0.00 0.00 +0.060 A ATOM 58 C LIG 1 13.694 -2.099 0.298 0.00 0.00 +0.133 A ATOM 59 C LIG 1 12.306 -2.283 0.181 0.00 0.00 +0.079 A ATOM 60 C LIG 1 14.055 1.189 -1.516 0.00 0.00 +0.223 A ATOM 61 N LIG 1 13.348 2.130 -2.179 0.00 0.00 -0.220 NA ATOM 62 C LIG 1 11.536 -1.316 -0.496 0.00 0.00 +0.026 A ATOM 63 C LIG 1 12.018 1.925 -2.284 0.00 0.00 +0.132 A BRANCH 59 64 ATOM 64 C LIG 1 11.547 -3.456 0.723 0.00 0.00 +0.245 C ATOM 65 O LIG 1 10.322 -3.512 0.671 0.00 0.00 -0.270 OA ATOM 66 N LIG 1 12.249 -4.486 1.277 0.00 0.00 -0.325 N ATOM 67 H LIG 1 13.255 -4.448 1.368 0.00 0.00 +0.145 HD ATOM 68 H LIG 1 11.738 -5.272 1.650 0.00 0.00 +0.145 HD ENDBRANCH 59 64 BRANCH 58 69 ATOM 69 O LIG 1 14.419 -3.058 0.963 0.00 0.00 -0.494 OA ATOM 70 C LIG 1 15.827 -2.880 1.071 0.00 0.00 +0.277 C ENDBRANCH 58 69 BRANCH 60 71 ATOM 71 O LIG 1 15.425 1.367 -1.387 0.00 0.00 -0.474 OA BRANCH 71 72 ATOM 72 C LIG 1 15.883 2.635 -1.867 0.00 0.00 +0.253 C BRANCH 72 73 ATOM 73 C LIG 1 17.387 2.741 -1.605 0.00 0.00 +0.111 C ATOM 74 N LIG 1 17.967 3.987 -2.027 0.00 0.00 -0.309 N ATOM 75 H LIG 1 17.907 4.377 -2.962 0.00 0.00 +0.149 HD ATOM 76 C LIG 1 19.049 4.334 -1.243 0.00 0.00 +0.213 C ATOM 77 O LIG 1 19.842 5.222 -1.502 0.00 0.00 -0.276 OA ATOM 78 C LIG 1 19.104 3.396 -0.064 0.00 0.00 +0.098 C ATOM 79 C LIG 1 17.751 2.690 -0.123 0.00 0.00 +0.035 C ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 60 71 ENDBRANCH 53 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 3 42 TORSDOF 25