REMARK Name = BDB026582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.442 2.215 -1.473 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.327 2.079 -0.580 0.00 0.00 -0.377 OA BRANCH 2 3 ATOM 3 C LIG 1 -1.086 1.928 -1.274 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -0.834 0.469 -1.669 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 0.284 0.318 -2.541 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 1.545 0.452 -1.881 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 2.658 0.072 -2.856 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 3.946 0.169 -2.246 0.00 0.00 -0.374 OA BRANCH 8 9 ATOM 9 C LIG 1 4.375 -1.013 -1.559 0.00 0.00 +0.201 C BRANCH 9 10 ATOM 10 C LIG 1 4.933 -2.085 -2.511 0.00 0.00 +0.257 C BRANCH 10 11 ATOM 11 O LIG 1 5.916 -1.554 -3.410 0.00 0.00 -0.488 OA BRANCH 11 12 ATOM 12 C LIG 1 7.123 -1.323 -2.832 0.00 0.00 +0.139 A ATOM 13 C LIG 1 7.611 -0.010 -2.795 0.00 0.00 +0.157 A ATOM 14 N LIG 1 8.807 0.329 -2.273 0.00 0.00 -0.247 NA ATOM 15 C LIG 1 9.595 -0.714 -1.857 0.00 0.00 +0.126 A ATOM 16 C LIG 1 9.205 -2.056 -1.875 0.00 0.00 +0.036 A ATOM 17 C LIG 1 7.939 -2.364 -2.369 0.00 0.00 +0.049 A BRANCH 15 18 ATOM 18 C LIG 1 10.915 -0.348 -1.278 0.00 0.00 +0.267 C ATOM 19 N LIG 1 10.808 0.606 -0.283 0.00 0.00 -0.280 N ATOM 20 H LIG 1 9.853 0.898 -0.058 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 11.932 -0.915 -1.692 0.00 0.00 -0.268 OA BRANCH 19 22 ATOM 22 C LIG 1 11.857 1.116 0.507 0.00 0.00 +0.036 A ATOM 23 C LIG 1 13.215 0.989 0.154 0.00 0.00 +0.055 A ATOM 24 C LIG 1 14.184 1.493 1.033 0.00 0.00 +0.112 A ATOM 25 C LIG 1 13.774 2.082 2.218 0.00 0.00 +0.156 A ATOM 26 O LIG 1 14.887 2.458 2.910 0.00 0.00 -0.434 OA ATOM 27 C LIG 1 15.932 2.089 2.086 0.00 0.00 +0.249 A ATOM 28 C LIG 1 12.448 2.256 2.602 0.00 0.00 +0.050 A ATOM 29 N LIG 1 15.552 1.530 0.949 0.00 0.00 -0.208 NA ATOM 30 C LIG 1 11.488 1.769 1.703 0.00 0.00 +0.027 A BRANCH 27 31 ATOM 31 C LIG 1 17.307 2.329 2.498 0.00 0.00 +0.146 A ATOM 32 N LIG 1 18.263 2.082 1.660 0.00 0.00 -0.164 NA ATOM 33 N LIG 1 19.563 2.321 2.047 0.00 0.00 -0.232 N ATOM 34 C LIG 1 20.578 2.031 1.045 0.00 0.00 +0.176 C ATOM 35 C LIG 1 19.928 2.832 3.281 0.00 0.00 +0.267 A ATOM 36 O LIG 1 21.079 3.078 3.650 0.00 0.00 -0.266 OA ATOM 37 C LIG 1 18.818 3.081 4.221 0.00 0.00 +0.074 A ATOM 38 C LIG 1 17.553 2.849 3.867 0.00 0.00 +0.040 A ENDBRANCH 27 31 ENDBRANCH 19 22 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 -4.717 2.253 -0.652 0.00 0.00 +0.124 C BRANCH 39 42 ATOM 40 N LIG 1 -5.021 0.606 1.105 0.00 0.00 -0.303 N ATOM 41 H LIG 1 -4.920 1.402 1.729 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -5.111 0.855 -0.240 0.00 0.00 +0.216 C ATOM 43 O LIG 1 -5.474 0.016 -1.060 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -5.574 -0.611 1.711 0.00 0.00 +0.164 C BRANCH 44 47 ATOM 45 C LIG 1 -8.247 -2.120 1.411 0.00 0.00 +0.164 C ATOM 46 N LIG 1 -8.034 -0.911 2.241 0.00 0.00 -0.286 N ATOM 47 C LIG 1 -6.891 -0.155 2.392 0.00 0.00 +0.237 C ATOM 48 O LIG 1 -6.920 0.892 3.049 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -9.233 -0.614 3.032 0.00 0.00 +0.140 C ATOM 50 C LIG 1 -9.915 -1.970 3.175 0.00 0.00 +0.134 C ATOM 51 C LIG 1 -9.641 -2.631 1.825 0.00 0.00 +0.065 C BRANCH 45 54 ATOM 52 N LIG 1 -8.501 -0.550 -0.459 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -8.492 0.161 0.266 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -8.286 -1.858 -0.102 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -8.252 -2.786 -0.910 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 -8.582 -0.137 -1.840 0.00 0.00 +0.139 C BRANCH 56 60 ATOM 57 C LIG 1 -12.759 0.052 -2.939 0.00 0.00 -0.010 A ATOM 58 C LIG 1 -11.992 -1.076 -3.251 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -10.639 -1.131 -2.908 0.00 0.00 +0.006 A ATOM 60 C LIG 1 -10.026 -0.044 -2.267 0.00 0.00 -0.030 A ATOM 61 C LIG 1 -10.790 1.091 -1.967 0.00 0.00 +0.006 A ATOM 62 C LIG 1 -12.147 1.135 -2.299 0.00 0.00 +0.009 A BRANCH 57 65 ATOM 63 C LIG 1 -15.073 -1.883 -1.823 0.00 0.00 +0.067 C ATOM 64 C LIG 1 -15.204 -0.747 -2.784 0.00 0.00 +0.053 A ATOM 65 C LIG 1 -14.186 0.075 -3.250 0.00 0.00 +0.042 A ATOM 66 S LIG 1 -14.825 1.212 -4.378 0.00 0.00 -0.075 S ATOM 67 C LIG 1 -16.379 0.534 -4.154 0.00 0.00 +0.156 A ATOM 68 N LIG 1 -16.464 -0.456 -3.299 0.00 0.00 -0.252 NA ENDBRANCH 57 65 ENDBRANCH 56 60 ENDBRANCH 52 56 ENDBRANCH 45 54 BRANCH 50 69 ATOM 69 O LIG 1 -9.311 -2.744 4.221 0.00 0.00 -0.390 OA ATOM 70 H LIG 1 -8.347 -2.610 4.159 0.00 0.00 +0.210 HD ENDBRANCH 50 69 ENDBRANCH 44 47 BRANCH 44 71 ATOM 71 C LIG 1 -4.548 -1.272 2.686 0.00 0.00 -0.011 C ATOM 72 C LIG 1 -4.176 -0.360 3.876 0.00 0.00 +0.013 C ATOM 73 C LIG 1 -3.252 -1.605 1.913 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -5.107 -2.591 3.243 0.00 0.00 +0.013 C ENDBRANCH 44 71 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 24