REMARK Name = BDB061542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.628 0.665 0.572 0.00 0.00 +0.159 C ATOM 2 C LIG 1 2.360 1.529 0.679 0.00 0.00 +0.234 C ATOM 3 O LIG 1 1.333 1.073 1.200 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.321 2.821 0.262 0.00 0.00 -0.302 N ATOM 5 H LIG 1 1.469 3.298 0.528 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 3.188 3.598 -0.628 0.00 0.00 +0.168 C ATOM 7 C LIG 1 2.533 3.794 -2.011 0.00 0.00 +0.101 C ATOM 8 S LIG 1 0.908 4.661 -1.937 0.00 0.00 -0.149 S ATOM 9 C LIG 1 -0.233 3.341 -2.484 0.00 0.00 +0.164 C ATOM 10 C LIG 1 -0.093 2.098 -1.633 0.00 0.00 +0.223 C ATOM 11 O LIG 1 0.666 1.179 -1.960 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -0.781 1.961 -0.466 0.00 0.00 -0.303 N ATOM 13 H LIG 1 -0.325 1.259 0.116 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -1.589 2.947 0.258 0.00 0.00 +0.163 C ATOM 15 C LIG 1 -2.945 3.245 -0.407 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -3.398 4.396 -0.398 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 -3.750 2.287 -0.924 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -4.676 2.665 -1.092 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -3.603 0.848 -1.222 0.00 0.00 +0.159 C ATOM 20 C LIG 1 -4.206 0.000 -0.075 0.00 0.00 +0.234 C ATOM 21 O LIG 1 -5.124 0.434 0.629 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -3.788 -1.281 0.163 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -4.334 -1.713 0.900 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.542 -1.991 -0.218 0.00 0.00 +0.159 C ATOM 25 C LIG 1 -2.563 -2.327 -1.734 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -3.641 -2.513 -2.311 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -1.462 -2.497 -2.501 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.714 -2.627 -3.479 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -0.092 -2.930 -2.203 0.00 0.00 +0.163 C ATOM 30 C LIG 1 0.823 -2.232 -3.221 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.475 -2.098 -4.399 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 2.076 -1.843 -2.856 0.00 0.00 -0.300 N ATOM 33 H LIG 1 2.569 -1.385 -3.622 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.589 -1.479 -1.511 0.00 0.00 +0.187 C ATOM 35 C LIG 1 3.637 -0.368 -1.774 0.00 0.00 +0.236 C ATOM 36 O LIG 1 4.152 -0.237 -2.893 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 4.058 0.498 -0.819 0.00 0.00 -0.302 N ATOM 38 H LIG 1 4.776 1.119 -1.171 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 39 ATOM 39 C LIG 1 3.528 4.935 0.067 0.00 0.00 +0.232 C ATOM 40 O LIG 1 3.118 5.240 1.186 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 4.380 5.778 -0.591 0.00 0.00 -0.328 N ATOM 42 H LIG 1 4.476 5.766 -1.597 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 4.508 6.679 -0.148 0.00 0.00 +0.145 HD ENDBRANCH 6 39 BRANCH 34 44 ATOM 44 C LIG 1 3.159 -2.721 -0.780 0.00 0.00 +0.141 C ATOM 45 C LIG 1 4.565 -3.123 -1.201 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 O LIG 1 3.134 -2.530 0.632 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 3.001 -3.390 1.084 0.00 0.00 +0.210 HD ENDBRANCH 44 46 ENDBRANCH 34 44 BRANCH 24 48 ATOM 48 C LIG 1 -1.330 -1.262 0.367 0.00 0.00 +0.033 C BRANCH 48 49 ATOM 49 C LIG 1 -0.426 -2.172 1.207 0.00 0.00 +0.023 C BRANCH 49 50 ATOM 50 C LIG 1 -0.920 -2.429 2.631 0.00 0.00 +0.115 C BRANCH 50 51 ATOM 51 N LIG 1 -0.263 -3.622 3.167 0.00 0.00 -0.356 N ATOM 52 H LIG 1 -0.706 -4.464 2.816 0.00 0.00 +0.162 HD BRANCH 51 53 ATOM 53 C LIG 1 1.083 -3.720 3.276 0.00 0.00 +0.188 C ATOM 54 N LIG 1 1.751 -4.768 2.955 0.00 0.00 -0.269 NA ATOM 55 H LIG 1 1.095 -5.492 2.662 0.00 0.00 +0.190 HD BRANCH 53 56 ATOM 56 N LIG 1 1.720 -2.631 3.729 0.00 0.00 -0.370 N ATOM 57 H LIG 1 2.682 -2.848 3.962 0.00 0.00 +0.159 HD ATOM 58 H LIG 1 1.244 -2.188 4.506 0.00 0.00 +0.159 HD ENDBRANCH 53 56 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 24 48 BRANCH 29 59 ATOM 59 C LIG 1 0.073 -4.453 -2.405 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 -0.591 -5.314 -1.355 0.00 0.00 -0.045 A ATOM 61 C LIG 1 -1.962 -5.602 -1.433 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -2.574 -6.413 -0.476 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -1.821 -6.968 0.554 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -0.455 -6.711 0.629 0.00 0.00 +0.000 A ATOM 65 C LIG 1 0.157 -5.879 -0.312 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 29 59 BRANCH 19 66 ATOM 66 C LIG 1 -4.393 0.586 -2.523 0.00 0.00 +0.034 C BRANCH 66 67 ATOM 67 C LIG 1 -3.742 1.197 -3.781 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -2.490 0.435 -4.214 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -4.749 1.212 -4.934 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 19 66 BRANCH 14 70 ATOM 70 C LIG 1 -1.838 2.459 1.702 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 C LIG 1 -2.479 3.479 2.610 0.00 0.00 -0.045 A ATOM 72 C LIG 1 -1.721 4.519 3.166 0.00 0.00 +0.007 A ATOM 73 C LIG 1 -2.329 5.468 3.990 0.00 0.00 +0.045 A ATOM 74 C LIG 1 -3.690 5.382 4.256 0.00 0.00 +0.117 A ATOM 75 C LIG 1 -4.457 4.353 3.720 0.00 0.00 +0.045 A ATOM 76 C LIG 1 -3.851 3.403 2.897 0.00 0.00 +0.007 A BRANCH 74 77 ATOM 77 O LIG 1 -4.251 6.341 5.050 0.00 0.00 -0.507 OA ATOM 78 H LIG 1 -5.211 6.197 5.062 0.00 0.00 +0.292 HD ENDBRANCH 74 77 ENDBRANCH 70 71 ENDBRANCH 14 70 BRANCH 1 79 ATOM 79 C LIG 1 4.803 1.214 1.407 0.00 0.00 +0.034 C BRANCH 79 81 ATOM 80 C LIG 1 4.242 -0.145 3.506 0.00 0.00 +0.007 C ATOM 81 C LIG 1 4.665 1.210 2.946 0.00 0.00 -0.015 C ATOM 82 C LIG 1 3.755 2.317 3.479 0.00 0.00 +0.007 C ENDBRANCH 79 81 ENDBRANCH 1 79 TORSDOF 18