REMARK Name = BDB001897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.537 0.513 -0.600 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -1.302 1.884 -0.682 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -0.080 2.159 -1.241 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.604 1.505 -0.863 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.079 2.740 -0.279 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.402 3.525 -1.330 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 1.646 3.642 -2.216 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 2.845 2.910 -1.655 0.00 0.00 -0.046 A ATOM 9 C LIG 1 3.099 1.579 -2.006 0.00 0.00 +0.005 A ATOM 10 C LIG 1 4.177 0.885 -1.452 0.00 0.00 +0.015 A ATOM 11 C LIG 1 5.014 1.527 -0.543 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 6.454 0.584 0.235 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 4.781 2.853 -0.186 0.00 0.00 +0.015 A ATOM 14 C LIG 1 3.702 3.542 -0.743 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.626 -0.279 -1.855 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.748 0.285 -2.759 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -3.118 -0.614 -3.934 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.606 -0.640 -4.167 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.304 -1.624 -3.978 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.107 0.532 -4.611 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -4.454 1.253 -4.692 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -0.263 -0.406 -2.592 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -0.063 -1.679 -3.307 0.00 0.00 -0.283 N ATOM 24 C LIG 1 0.515 -1.758 -4.573 0.00 0.00 +0.302 C ATOM 25 N LIG 1 0.461 -0.594 -5.298 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -0.415 -0.110 -5.195 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.032 -2.782 -5.011 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 0.080 -2.873 -2.454 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -0.981 -3.933 -2.737 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -0.938 -4.994 -1.663 0.00 0.00 +0.212 C ATOM 31 O LIG 1 0.081 -5.320 -1.061 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -2.135 -5.599 -1.404 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -2.893 -5.567 -2.074 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -2.115 -6.386 -0.766 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 1.034 -0.540 -6.631 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 1.090 0.889 -7.172 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 1.977 1.839 -6.357 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 3.455 1.595 -6.539 0.00 0.00 -0.047 A ATOM 39 C LIG 1 4.153 0.749 -5.664 0.00 0.00 +0.005 A ATOM 40 C LIG 1 5.519 0.519 -5.835 0.00 0.00 +0.015 A ATOM 41 C LIG 1 6.194 1.141 -6.884 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 8.045 0.835 -7.121 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 5.517 1.985 -7.763 0.00 0.00 +0.015 A ATOM 44 C LIG 1 4.149 2.208 -7.591 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 45 ATOM 45 C LIG 1 -2.341 0.034 0.530 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 -1.802 0.411 1.961 0.00 0.00 +0.095 C BRANCH 46 50 ATOM 47 N LIG 1 0.110 -1.778 1.596 0.00 0.00 -0.299 N ATOM 48 H LIG 1 0.701 -2.353 1.004 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 0.434 -0.473 1.366 0.00 0.00 +0.303 C ATOM 50 N LIG 1 -0.307 0.502 2.003 0.00 0.00 -0.279 N ATOM 51 O LIG 1 1.333 -0.196 0.570 0.00 0.00 -0.253 OA BRANCH 50 52 ATOM 52 C LIG 1 0.359 1.180 3.131 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 C LIG 1 1.713 1.881 2.816 0.00 0.00 +0.092 C BRANCH 53 54 ATOM 54 N LIG 1 2.804 0.953 2.508 0.00 0.00 -0.295 N ATOM 55 H LIG 1 2.771 0.603 1.553 0.00 0.00 +0.151 HD ATOM 56 C LIG 1 3.235 0.005 3.388 0.00 0.00 +0.297 C ATOM 57 O LIG 1 2.867 -0.129 4.544 0.00 0.00 -0.253 OA ATOM 58 N LIG 1 4.154 -0.824 2.833 0.00 0.00 -0.313 N ATOM 59 H LIG 1 4.780 -0.406 2.157 0.00 0.00 +0.146 HD ATOM 60 H LIG 1 4.604 -1.435 3.500 0.00 0.00 +0.146 HD ENDBRANCH 53 54 BRANCH 53 61 ATOM 61 C LIG 1 2.086 2.839 3.973 0.00 0.00 +0.035 C BRANCH 61 62 ATOM 62 C LIG 1 3.302 3.718 3.677 0.00 0.00 +0.122 C BRANCH 62 63 ATOM 63 C LIG 1 3.068 4.800 2.657 0.00 0.00 +0.305 C ATOM 64 O LIG 1 3.943 5.424 2.078 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 1.776 5.117 2.455 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 1.812 5.882 1.842 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 53 61 ENDBRANCH 52 53 ENDBRANCH 50 52 BRANCH 47 67 ATOM 67 C LIG 1 0.013 -2.314 2.948 0.00 0.00 +0.106 C BRANCH 67 68 ATOM 68 C LIG 1 -0.518 -3.749 2.960 0.00 0.00 +0.019 C BRANCH 68 69 ATOM 69 C LIG 1 -2.007 -3.863 2.609 0.00 0.00 +0.004 C BRANCH 69 71 ATOM 70 C LIG 1 -2.900 -2.737 4.735 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -2.951 -3.966 3.827 0.00 0.00 -0.017 C ATOM 72 C LIG 1 -4.387 -4.183 3.340 0.00 0.00 +0.007 C ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 47 67 ENDBRANCH 46 50 BRANCH 46 73 ATOM 73 C LIG 1 -2.550 1.671 2.477 0.00 0.00 +0.024 C BRANCH 73 74 ATOM 74 C LIG 1 -2.938 1.563 3.959 0.00 0.00 +0.003 C BRANCH 74 75 ATOM 75 C LIG 1 -3.634 2.840 4.443 0.00 0.00 +0.015 C BRANCH 75 76 ATOM 76 C LIG 1 -3.887 2.872 5.952 0.00 0.00 +0.077 C BRANCH 76 77 ATOM 77 N LIG 1 -4.691 1.747 6.409 0.00 0.00 -0.330 NA ATOM 78 H LIG 1 -4.139 0.892 6.359 0.00 0.00 +0.118 HD ATOM 79 H LIG 1 -4.913 1.874 7.398 0.00 0.00 +0.118 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 46 73 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 36