REMARK Name = BDB019488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.800 2.669 1.089 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.235 1.424 0.902 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.291 0.498 0.962 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.961 -0.869 0.788 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.374 -1.270 0.598 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.415 -0.341 0.537 0.00 0.00 -0.012 A ATOM 7 C LIG 1 2.498 1.242 1.223 0.00 0.00 -0.023 A ATOM 8 C LIG 1 3.876 0.721 1.437 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.099 1.022 0.683 0.00 0.00 +0.036 A ATOM 10 C LIG 1 2.154 2.579 1.246 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.804 -0.765 0.317 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.181 -1.678 -0.646 0.00 0.00 +0.124 A ATOM 13 N LIG 1 -4.453 -2.072 -0.880 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -5.424 -1.539 -0.123 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.163 -0.640 0.840 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -3.875 -0.281 1.039 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 -6.736 -1.897 -0.360 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -7.011 -3.141 -1.085 0.00 0.00 +0.136 C ATOM 19 C LIG 1 -7.926 -4.048 -0.246 0.00 0.00 +0.179 C ATOM 20 O LIG 1 -9.182 -3.444 0.104 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -9.111 -2.015 0.238 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -7.722 -1.501 0.648 0.00 0.00 +0.136 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 23 ATOM 23 C LIG 1 1.980 -1.934 0.776 0.00 0.00 +0.245 C ATOM 24 N LIG 1 2.904 -1.842 -0.234 0.00 0.00 -0.307 N ATOM 25 H LIG 1 2.832 -1.098 -0.920 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.916 -2.849 1.586 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 3.903 -2.860 -0.473 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 5.264 -2.246 -0.337 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.717 -1.458 -1.530 0.00 0.00 +0.254 A ATOM 30 O LIG 1 4.994 -1.280 -2.507 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 6.978 -0.920 -1.469 0.00 0.00 -0.326 N ATOM 32 H LIG 1 7.267 -0.399 -2.288 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 7.824 -1.042 -0.395 0.00 0.00 +0.016 A ATOM 34 C LIG 1 9.166 -0.388 -0.505 0.00 0.00 +0.063 C ATOM 35 C LIG 1 7.413 -1.728 0.682 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.097 -2.351 0.723 0.00 0.00 -0.039 A ATOM 37 C LIG 1 5.783 -3.068 2.008 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 S LIG 1 -0.033 4.152 0.947 0.00 0.00 +0.061 S ATOM 39 O LIG 1 -1.258 3.956 1.700 0.00 0.00 -0.152 OA ATOM 40 O LIG 1 0.922 5.173 1.340 0.00 0.00 -0.152 OA BRANCH 38 41 ATOM 41 C LIG 1 -0.468 4.468 -0.787 0.00 0.00 +0.112 C ATOM 42 C LIG 1 0.146 3.589 -1.852 0.00 0.00 +0.034 C ATOM 43 C LIG 1 0.705 4.963 -1.615 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 -1.814 5.103 -0.951 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 -3.614 3.701 -2.021 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.976 4.146 -0.930 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9