REMARK Name = BDB054088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.519 1.768 -0.338 0.00 0.00 +0.187 C ATOM 2 C LIG 1 5.515 0.951 -1.180 0.00 0.00 +0.237 C ATOM 3 O LIG 1 6.440 1.519 -1.766 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 5.420 -0.404 -1.312 0.00 0.00 -0.302 N ATOM 5 H LIG 1 6.250 -0.729 -1.807 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 4.858 -1.421 -0.390 0.00 0.00 +0.169 C ATOM 7 C LIG 1 4.376 -2.622 -1.223 0.00 0.00 +0.112 C ATOM 8 S LIG 1 3.603 -4.040 -0.353 0.00 0.00 -0.091 S ATOM 9 S LIG 1 2.169 -3.237 0.875 0.00 0.00 -0.091 S ATOM 10 C LIG 1 0.665 -3.239 -0.180 0.00 0.00 +0.109 C ATOM 11 C LIG 1 0.449 -1.872 -0.827 0.00 0.00 +0.148 C ATOM 12 C LIG 1 -0.591 -1.893 -1.954 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -0.240 -1.652 -3.115 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.917 -2.101 -1.752 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.376 -2.104 -2.659 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.657 -2.838 -0.707 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -4.052 -3.116 -1.321 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -4.414 -4.286 -1.489 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -4.855 -2.071 -1.737 0.00 0.00 -0.288 N ATOM 20 C LIG 1 -4.699 -0.615 -1.558 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -5.550 -0.034 -2.688 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -6.708 -1.023 -2.793 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -5.280 -0.164 -0.199 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -6.079 -0.859 0.437 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -4.936 1.045 0.323 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -5.394 1.208 1.220 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -3.718 1.841 0.117 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -3.367 2.443 1.500 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -4.227 2.523 2.385 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -2.133 2.953 1.742 0.00 0.00 -0.305 N ATOM 31 H LIG 1 -1.992 3.266 2.700 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -0.981 3.044 0.860 0.00 0.00 +0.200 C ATOM 33 C LIG 1 0.311 3.075 1.687 0.00 0.00 +0.231 C ATOM 34 O LIG 1 0.323 2.814 2.891 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 1.484 3.409 1.074 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.301 3.236 1.664 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 1.752 3.511 -0.359 0.00 0.00 +0.169 C ATOM 38 C LIG 1 2.005 2.084 -0.884 0.00 0.00 +0.235 C ATOM 39 O LIG 1 1.043 1.441 -1.333 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 -6.056 -2.367 -2.508 0.00 0.00 +0.109 C ATOM 41 N LIG 1 3.159 1.388 -0.755 0.00 0.00 -0.300 N ATOM 42 H LIG 1 3.084 0.495 -1.228 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 43 ATOM 43 C LIG 1 5.987 -1.791 0.607 0.00 0.00 +0.235 C ATOM 44 N LIG 1 5.623 -2.625 1.640 0.00 0.00 -0.305 N ATOM 45 H LIG 1 4.821 -3.229 1.473 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 7.121 -1.326 0.514 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.648 -3.195 2.498 0.00 0.00 +0.199 C BRANCH 47 48 ATOM 48 C LIG 1 7.272 -4.431 1.844 0.00 0.00 +0.228 C ATOM 49 O LIG 1 6.833 -4.963 0.828 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 8.356 -4.951 2.490 0.00 0.00 -0.328 N ATOM 51 H LIG 1 8.803 -5.759 2.077 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 8.787 -4.519 3.296 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 6 43 BRANCH 11 53 ATOM 53 N LIG 1 0.117 -0.784 0.122 0.00 0.00 -0.319 NA ATOM 54 H LIG 1 0.810 -0.773 0.869 0.00 0.00 +0.119 HD ATOM 55 H LIG 1 0.255 0.099 -0.391 0.00 0.00 +0.119 HD ENDBRANCH 11 53 BRANCH 1 57 ATOM 56 C LIG 1 6.195 2.075 1.560 0.00 0.00 +0.040 C ATOM 57 C LIG 1 4.781 1.643 1.179 0.00 0.00 +0.141 C BRANCH 57 58 ATOM 58 O LIG 1 3.869 2.484 1.905 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 4.026 2.318 2.855 0.00 0.00 +0.210 HD ENDBRANCH 57 58 ENDBRANCH 1 57 BRANCH 16 60 ATOM 60 C LIG 1 -2.730 -2.188 0.679 0.00 0.00 +0.086 C BRANCH 60 61 ATOM 61 C LIG 1 -3.486 -2.994 1.683 0.00 0.00 +0.038 A ATOM 62 N LIG 1 -4.847 -2.913 1.862 0.00 0.00 -0.348 N ATOM 63 H LIG 1 -5.502 -2.325 1.350 0.00 0.00 +0.166 HD ATOM 64 C LIG 1 -5.181 -3.780 2.863 0.00 0.00 +0.196 A ATOM 65 N LIG 1 -4.124 -4.386 3.352 0.00 0.00 -0.244 NA ATOM 66 C LIG 1 -3.067 -3.910 2.624 0.00 0.00 +0.133 A ENDBRANCH 60 61 ENDBRANCH 16 60 BRANCH 27 67 ATOM 67 C LIG 1 -3.900 2.928 -0.951 0.00 0.00 +0.041 C BRANCH 67 68 ATOM 68 C LIG 1 -4.805 4.098 -0.553 0.00 0.00 +0.098 C BRANCH 68 69 ATOM 69 C LIG 1 -6.234 3.675 -0.315 0.00 0.00 +0.211 C ATOM 70 O LIG 1 -6.994 3.344 -1.219 0.00 0.00 -0.276 OA ATOM 71 N LIG 1 -6.626 3.660 0.991 0.00 0.00 -0.329 N ATOM 72 H LIG 1 -5.946 3.579 1.743 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 -7.548 3.284 1.177 0.00 0.00 +0.145 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 27 67 BRANCH 37 74 ATOM 74 C LIG 1 2.778 4.592 -0.659 0.00 0.00 +0.152 C BRANCH 74 75 ATOM 75 C LIG 1 3.143 4.592 -2.113 0.00 0.00 +0.307 C ATOM 76 O LIG 1 2.429 4.245 -3.036 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 O LIG 1 4.387 5.054 -2.325 0.00 0.00 -0.481 OA ATOM 78 H LIG 1 4.526 5.002 -3.295 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 37 74 TORSDOF 14