REMARK Name = BDB019025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 0.408 1.010 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.062 -0.647 1.818 0.00 0.00 -0.376 OA BRANCH 2 3 ATOM 3 C LIG 1 0.165 -1.753 1.957 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -0.189 -2.454 0.639 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -0.988 -3.629 0.803 0.00 0.00 -0.368 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.248 -3.435 1.420 0.00 0.00 +0.255 C BRANCH 6 7 ATOM 7 C LIG 1 -3.214 -2.332 0.922 0.00 0.00 +0.239 C ATOM 8 N LIG 1 -4.179 -2.006 1.854 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.192 -2.533 2.716 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.103 -1.807 -0.176 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.156 -0.908 1.756 0.00 0.00 +0.164 C BRANCH 11 12 ATOM 12 C LIG 1 -6.211 -1.132 0.630 0.00 0.00 +0.237 C ATOM 13 N LIG 1 -7.523 -1.341 1.004 0.00 0.00 -0.286 N ATOM 14 C LIG 1 -8.559 -1.482 -0.015 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -9.709 -2.161 0.719 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -9.607 -1.577 2.127 0.00 0.00 +0.134 C ATOM 17 C LIG 1 -8.096 -1.427 2.339 0.00 0.00 +0.140 C ATOM 18 O LIG 1 -5.910 -1.151 -0.565 0.00 0.00 -0.274 OA BRANCH 14 19 ATOM 19 C LIG 1 -9.012 -0.101 -0.529 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -9.629 -0.137 -1.761 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -9.688 -1.008 -2.272 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -8.911 0.925 0.144 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -10.189 1.046 -2.370 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 -11.660 1.157 -2.063 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -12.615 0.554 -2.893 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -13.977 0.650 -2.594 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -14.408 1.349 -1.459 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -13.454 1.941 -0.621 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -12.092 1.840 -0.917 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 -15.834 1.445 -1.157 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -16.759 0.453 -0.860 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -16.498 -1.008 -0.742 0.00 0.00 +0.067 C ATOM 33 N LIG 1 -18.056 0.904 -0.657 0.00 0.00 -0.252 NA ATOM 34 C LIG 1 -18.099 2.209 -0.802 0.00 0.00 +0.156 A ATOM 35 S LIG 1 -16.616 2.975 -1.175 0.00 0.00 -0.075 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 19 BRANCH 16 36 ATOM 36 O LIG 1 -10.203 -2.461 3.062 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -10.283 -1.983 3.907 0.00 0.00 +0.210 HD ENDBRANCH 16 36 ENDBRANCH 11 12 BRANCH 11 38 ATOM 38 C LIG 1 -4.576 0.548 1.828 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -5.736 1.554 2.006 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -3.658 0.677 3.065 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -3.774 0.984 0.592 0.00 0.00 +0.013 C ENDBRANCH 11 38 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 1.234 1.725 1.336 0.00 0.00 +0.132 C BRANCH 42 44 ATOM 43 C LIG 1 3.037 1.840 -0.339 0.00 0.00 +0.244 C ATOM 44 N LIG 1 2.640 1.745 0.975 0.00 0.00 -0.309 N ATOM 45 H LIG 1 3.303 1.412 1.663 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 2.267 1.891 -1.289 0.00 0.00 -0.270 OA BRANCH 43 49 ATOM 47 C LIG 1 6.410 1.311 -1.921 0.00 0.00 +0.109 A ATOM 48 C LIG 1 5.044 1.188 -1.649 0.00 0.00 +0.041 A ATOM 49 C LIG 1 4.500 1.888 -0.569 0.00 0.00 +0.039 A ATOM 50 C LIG 1 5.316 2.697 0.234 0.00 0.00 +0.013 A ATOM 51 C LIG 1 6.676 2.827 -0.057 0.00 0.00 +0.003 A ATOM 52 C LIG 1 7.224 2.143 -1.143 0.00 0.00 +0.029 A BRANCH 47 53 ATOM 53 S LIG 1 7.108 0.386 -3.270 0.00 0.00 +0.072 S ATOM 54 O LIG 1 7.428 1.337 -4.311 0.00 0.00 -0.150 OA ATOM 55 O LIG 1 6.250 -0.754 -3.517 0.00 0.00 -0.150 OA BRANCH 53 56 ATOM 56 N LIG 1 8.581 -0.184 -2.683 0.00 0.00 -0.213 N ATOM 57 H LIG 1 9.358 0.429 -2.938 0.00 0.00 +0.174 HD BRANCH 56 59 ATOM 58 C LIG 1 9.713 -0.454 -0.537 0.00 0.00 +0.153 A ATOM 59 C LIG 1 8.678 -0.856 -1.423 0.00 0.00 +0.092 A ATOM 60 C LIG 1 7.833 -1.916 -1.084 0.00 0.00 +0.056 A ATOM 61 C LIG 1 8.019 -2.494 0.156 0.00 0.00 +0.072 A ATOM 62 N LIG 1 7.329 -3.546 0.773 0.00 0.00 -0.295 N ATOM 63 C LIG 1 7.879 -3.774 2.054 0.00 0.00 +0.330 A ATOM 64 N LIG 1 8.922 -2.833 2.204 0.00 0.00 -0.295 N ATOM 65 C LIG 1 9.769 -2.704 3.353 0.00 0.00 +0.154 C ATOM 66 O LIG 1 7.530 -4.612 2.871 0.00 0.00 -0.246 OA ATOM 67 C LIG 1 6.245 -4.281 0.189 0.00 0.00 +0.154 C ATOM 68 C LIG 1 9.009 -2.057 1.042 0.00 0.00 +0.073 A ATOM 69 C LIG 1 9.876 -1.035 0.724 0.00 0.00 +0.076 A BRANCH 58 70 ATOM 70 O LIG 1 10.519 0.604 -0.914 0.00 0.00 -0.454 OA BRANCH 70 73 ATOM 71 C LIG 1 14.109 1.230 -1.036 0.00 0.00 +0.124 A ATOM 72 C LIG 1 12.739 1.390 -0.833 0.00 0.00 +0.091 A ATOM 73 C LIG 1 11.858 0.337 -1.112 0.00 0.00 +0.132 A ATOM 74 C LIG 1 12.341 -0.869 -1.629 0.00 0.00 +0.046 A ATOM 75 C LIG 1 13.710 -1.031 -1.831 0.00 0.00 +0.007 A ATOM 76 C LIG 1 14.586 0.013 -1.533 0.00 0.00 +0.046 A BRANCH 71 77 ATOM 77 O LIG 1 15.080 2.164 -0.809 0.00 0.00 -0.492 OA BRANCH 77 78 ATOM 78 C LIG 1 14.715 3.435 -0.270 0.00 0.00 +0.229 C BRANCH 78 80 ATOM 79 C LIG 1 15.383 4.647 -2.397 0.00 0.00 +0.007 C ATOM 80 C LIG 1 14.290 4.417 -1.362 0.00 0.00 +0.038 C ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 71 77 ENDBRANCH 70 73 ENDBRANCH 58 70 ENDBRANCH 56 59 ENDBRANCH 53 56 ENDBRANCH 47 53 ENDBRANCH 43 49 ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 25