REMARK Name = BDB045030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.247 -3.524 1.005 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.267 -1.984 1.107 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.998 -1.437 1.939 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.512 -1.201 0.303 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.698 -0.206 0.446 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.646 -1.483 -0.546 0.00 0.00 +0.168 C ATOM 7 C LIG 1 1.790 -0.582 -0.025 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.582 0.422 0.656 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 3.059 -0.976 -0.402 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.120 -1.577 -1.226 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 4.187 -0.076 -0.173 0.00 0.00 +0.168 C ATOM 12 C LIG 1 4.328 0.819 -1.423 0.00 0.00 +0.234 C ATOM 13 O LIG 1 3.962 0.438 -2.538 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 4.995 2.006 -1.326 0.00 0.00 -0.302 N ATOM 15 H LIG 1 5.041 2.486 -2.226 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 5.024 2.913 -0.164 0.00 0.00 +0.168 C ATOM 17 C LIG 1 4.542 4.277 -0.702 0.00 0.00 +0.234 C ATOM 18 O LIG 1 5.025 4.741 -1.739 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.596 4.990 -0.041 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.345 5.867 -0.491 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.669 4.549 1.008 0.00 0.00 +0.169 C ATOM 22 C LIG 1 1.514 3.697 0.457 0.00 0.00 +0.112 C ATOM 23 S LIG 1 0.503 4.493 -0.855 0.00 0.00 -0.091 S ATOM 24 S LIG 1 -1.116 5.246 0.178 0.00 0.00 -0.091 S ATOM 25 C LIG 1 -2.166 3.764 0.409 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -2.747 3.214 -0.902 0.00 0.00 +0.169 C ATOM 27 C LIG 1 -2.870 1.688 -0.729 0.00 0.00 +0.235 C ATOM 28 O LIG 1 -1.869 0.980 -0.641 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -4.152 1.196 -0.599 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -4.857 1.718 -1.107 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -4.373 -0.248 -0.471 0.00 0.00 +0.161 C ATOM 32 C LIG 1 -4.243 -0.928 -1.855 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -4.317 -0.281 -2.904 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -4.115 -2.288 -1.940 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.963 -2.593 -2.900 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.679 -3.230 -0.895 0.00 0.00 +0.169 C ATOM 37 C LIG 1 -2.281 -3.723 -1.322 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -2.044 -4.002 -2.501 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -1.288 -3.924 -0.411 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -0.414 -4.204 -0.842 0.00 0.00 +0.150 HD ENDROOT BRANCH 21 41 ATOM 41 C LIG 1 2.161 5.777 1.778 0.00 0.00 +0.232 C ATOM 42 O LIG 1 2.275 6.931 1.373 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 1.538 5.524 2.970 0.00 0.00 -0.328 N ATOM 44 H LIG 1 1.764 4.696 3.505 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 1.304 6.356 3.501 0.00 0.00 +0.145 HD ENDBRANCH 21 41 BRANCH 26 46 ATOM 46 N LIG 1 -4.041 3.829 -1.226 0.00 0.00 -0.303 N ATOM 47 H LIG 1 -4.708 3.966 -0.474 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -4.590 3.985 -2.465 0.00 0.00 +0.211 C ATOM 49 O LIG 1 -5.778 4.287 -2.546 0.00 0.00 -0.276 OA ATOM 50 C LIG 1 -3.720 3.769 -3.672 0.00 0.00 +0.109 C ENDBRANCH 26 46 BRANCH 31 51 ATOM 51 C LIG 1 -5.729 -0.578 0.191 0.00 0.00 +0.012 C ATOM 52 C LIG 1 -5.737 -0.151 1.662 0.00 0.00 +0.009 C ATOM 53 C LIG 1 -6.930 0.034 -0.537 0.00 0.00 +0.009 C ENDBRANCH 31 51 BRANCH 1 54 ATOM 54 C LIG 1 -0.042 -4.168 1.738 0.00 0.00 +0.015 C ATOM 55 C LIG 1 0.131 -3.591 3.150 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 1.014 -6.447 2.296 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -0.216 -5.705 1.790 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 1 54 BRANCH 6 58 ATOM 58 C LIG 1 0.338 -1.139 -2.002 0.00 0.00 +0.127 C BRANCH 58 59 ATOM 59 C LIG 1 1.245 -1.910 -2.929 0.00 0.00 +0.213 C ATOM 60 O LIG 1 2.193 -2.591 -2.545 0.00 0.00 -0.276 OA ATOM 61 N LIG 1 0.951 -1.786 -4.252 0.00 0.00 -0.329 N ATOM 62 H LIG 1 0.289 -1.100 -4.594 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 1.585 -2.199 -4.925 0.00 0.00 +0.145 HD ENDBRANCH 58 59 ENDBRANCH 6 58 BRANCH 11 64 ATOM 64 C LIG 1 5.497 -0.838 0.040 0.00 0.00 +0.127 C BRANCH 64 65 ATOM 65 C LIG 1 5.774 -1.038 1.509 0.00 0.00 +0.213 C ATOM 66 O LIG 1 4.927 -1.014 2.393 0.00 0.00 -0.276 OA ATOM 67 N LIG 1 7.086 -1.270 1.818 0.00 0.00 -0.329 N ATOM 68 H LIG 1 7.756 -1.586 1.130 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 7.261 -1.481 2.791 0.00 0.00 +0.145 HD ENDBRANCH 64 65 ENDBRANCH 11 64 BRANCH 16 70 ATOM 70 C LIG 1 6.455 3.073 0.345 0.00 0.00 +0.127 C BRANCH 70 71 ATOM 71 C LIG 1 6.481 3.770 1.684 0.00 0.00 +0.213 C ATOM 72 O LIG 1 5.538 3.792 2.465 0.00 0.00 -0.276 OA ATOM 73 N LIG 1 7.677 4.340 2.010 0.00 0.00 -0.329 N ATOM 74 H LIG 1 8.343 4.612 1.297 0.00 0.00 +0.145 HD ATOM 75 H LIG 1 7.689 4.888 2.865 0.00 0.00 +0.145 HD ENDBRANCH 70 71 ENDBRANCH 16 70 BRANCH 36 76 ATOM 76 C LIG 1 -4.608 -4.440 -0.861 0.00 0.00 +0.152 C BRANCH 76 77 ATOM 77 C LIG 1 -4.669 -4.967 0.542 0.00 0.00 +0.307 C ATOM 78 O LIG 1 -5.346 -4.445 1.415 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 -3.894 -6.047 0.772 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 -3.411 -6.403 -0.003 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 36 76 TORSDOF 14