REMARK Name = BDB046787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 0.532 -0.880 0.00 0.00 +0.127 A ATOM 2 C LIG 1 -2.655 0.324 0.091 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -2.331 -0.280 1.303 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -1.019 -0.664 1.557 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -0.029 -0.479 0.589 0.00 0.00 +0.127 A ATOM 6 C LIG 1 -0.361 0.120 -0.631 0.00 0.00 +0.091 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 1.206 -0.921 0.971 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.315 -0.775 0.084 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 2.946 0.608 0.237 0.00 0.00 +0.041 C BRANCH 9 10 ATOM 10 C LIG 1 4.224 0.734 -0.590 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 4.849 2.132 -0.541 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 5.216 2.653 0.855 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 6.137 1.738 1.659 0.00 0.00 +0.107 C BRANCH 13 14 ATOM 14 N LIG 1 7.414 1.551 1.013 0.00 0.00 -0.281 N ATOM 15 H LIG 1 8.012 2.346 0.832 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 8.024 0.337 0.919 0.00 0.00 +0.401 C ATOM 17 O LIG 1 7.518 -0.730 1.226 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 9.275 0.521 0.442 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 10.171 -0.607 0.259 0.00 0.00 +0.107 C ATOM 20 C LIG 1 11.478 0.013 -0.259 0.00 0.00 +0.055 C ATOM 21 C LIG 1 9.633 -1.575 -0.801 0.00 0.00 +0.055 C ATOM 22 C LIG 1 10.460 -1.314 1.588 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 23 ATOM 23 O LIG 1 -3.245 -0.446 2.316 0.00 0.00 -0.454 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.456 -1.026 1.984 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -5.636 -0.368 2.425 0.00 0.00 +0.092 A ATOM 26 C LIG 1 -6.890 -0.954 2.223 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -6.920 -2.159 1.552 0.00 0.00 +0.072 A ATOM 28 N LIG 1 -8.009 -2.966 1.198 0.00 0.00 -0.295 N ATOM 29 C LIG 1 -7.537 -4.113 0.525 0.00 0.00 +0.330 A ATOM 30 N LIG 1 -6.130 -3.990 0.483 0.00 0.00 -0.295 N ATOM 31 C LIG 1 -5.229 -4.931 -0.115 0.00 0.00 +0.154 C ATOM 32 O LIG 1 -8.206 -5.028 0.072 0.00 0.00 -0.246 OA ATOM 33 C LIG 1 -9.384 -2.669 1.484 0.00 0.00 +0.154 C ATOM 34 C LIG 1 -5.756 -2.794 1.107 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.506 -2.258 1.320 0.00 0.00 +0.076 A BRANCH 25 36 ATOM 36 N LIG 1 -5.500 0.881 3.120 0.00 0.00 -0.211 N ATOM 37 H LIG 1 -4.526 1.142 3.293 0.00 0.00 +0.174 HD BRANCH 36 38 ATOM 38 S LIG 1 -6.333 2.228 2.513 0.00 0.00 +0.091 S ATOM 39 O LIG 1 -5.710 3.389 3.119 0.00 0.00 -0.148 OA ATOM 40 O LIG 1 -7.762 2.010 2.592 0.00 0.00 -0.148 OA BRANCH 38 41 ATOM 41 C LIG 1 -5.991 2.398 0.804 0.00 0.00 +0.214 A ATOM 42 N LIG 1 -6.341 1.446 -0.143 0.00 0.00 -0.216 NA ATOM 43 C LIG 1 -5.918 1.926 -1.291 0.00 0.00 +0.201 A ATOM 44 N LIG 1 -5.282 3.123 -1.127 0.00 0.00 -0.338 N ATOM 45 C LIG 1 -4.656 3.896 -2.168 0.00 0.00 +0.150 C ATOM 46 C LIG 1 -5.316 3.443 0.201 0.00 0.00 +0.136 A ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 25 36 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 1 47 ATOM 47 O LIG 1 -2.134 1.151 -2.010 0.00 0.00 -0.492 OA BRANCH 47 48 ATOM 48 C LIG 1 -1.236 1.401 -3.090 0.00 0.00 +0.229 C BRANCH 48 50 ATOM 49 C LIG 1 -2.453 -0.257 -4.571 0.00 0.00 +0.007 C ATOM 50 C LIG 1 -1.109 0.191 -4.014 0.00 0.00 +0.038 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18