REMARK Name = BDB011715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.787 -1.095 0.426 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.265 -1.833 -0.644 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.892 -1.391 -1.289 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.543 -0.232 -0.849 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.012 0.507 0.219 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.140 0.062 0.871 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 4.543 -0.023 -0.409 0.00 0.00 +0.177 C ATOM 8 C LIG 1 5.822 -0.611 -0.954 0.00 0.00 +0.242 C ATOM 9 O LIG 1 6.470 0.061 -1.774 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 6.231 -1.877 -0.533 0.00 0.00 -0.264 N ATOM 11 C LIG 1 5.548 -2.789 0.388 0.00 0.00 +0.058 A ATOM 12 C LIG 1 4.178 -2.760 0.797 0.00 0.00 +0.058 A ATOM 13 C LIG 1 3.724 -3.768 1.694 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.549 -4.755 2.223 0.00 0.00 +0.002 A ATOM 15 C LIG 1 5.872 -4.780 1.854 0.00 0.00 +0.002 A ATOM 16 N LIG 1 3.147 -1.865 0.315 0.00 0.00 -0.263 N ATOM 17 C LIG 1 2.023 -1.549 1.115 0.00 0.00 +0.251 C ATOM 18 O LIG 1 1.971 -1.646 2.339 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 6.349 -3.822 0.958 0.00 0.00 +0.025 A ATOM 20 C LIG 1 3.451 -0.997 -0.808 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 3.495 2.228 -0.504 0.00 0.00 +0.230 C ATOM 22 N LIG 1 4.369 1.303 -1.015 0.00 0.00 -0.301 N ATOM 23 H LIG 1 5.112 1.585 -1.651 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 2.691 1.933 0.380 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 3.525 3.626 -1.178 0.00 0.00 +0.137 C ATOM 26 C LIG 1 4.938 4.172 -1.388 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 3.209 5.041 0.820 0.00 0.00 +0.101 C ATOM 28 N LIG 1 2.648 4.573 -0.443 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 1.787 4.062 -0.225 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 7.546 -2.265 -1.077 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 8.810 -1.937 -0.275 0.00 0.00 +0.020 A ATOM 32 C LIG 1 10.057 -2.494 -0.734 0.00 0.00 -0.010 A ATOM 33 C LIG 1 11.248 -2.220 -0.013 0.00 0.00 -0.017 A ATOM 34 C LIG 1 12.479 -2.757 -0.429 0.00 0.00 +0.008 A ATOM 35 C LIG 1 12.566 -3.569 -1.555 0.00 0.00 +0.001 A ATOM 36 C LIG 1 11.421 -3.844 -2.287 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.209 -1.397 1.114 0.00 0.00 +0.012 A ATOM 38 C LIG 1 10.009 -0.841 1.546 0.00 0.00 +0.046 A ATOM 39 C LIG 1 10.191 -3.313 -1.885 0.00 0.00 +0.009 A ATOM 40 C LIG 1 8.815 -1.117 0.876 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 7.648 -0.533 1.298 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 7.417 -0.618 2.704 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 43 ATOM 43 C LIG 1 -2.720 0.263 -1.610 0.00 0.00 +0.251 C ATOM 44 N LIG 1 -3.793 0.834 -0.912 0.00 0.00 -0.263 N ATOM 45 C LIG 1 -4.579 1.893 -1.492 0.00 0.00 +0.058 A ATOM 46 C LIG 1 -5.920 2.192 -1.116 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -6.452 3.426 -1.556 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -5.748 4.295 -2.394 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -4.479 3.959 -2.819 0.00 0.00 +0.002 A ATOM 50 N LIG 1 -6.787 1.269 -0.395 0.00 0.00 -0.264 N ATOM 51 C LIG 1 -6.574 -0.102 -0.525 0.00 0.00 +0.242 C ATOM 52 O LIG 1 -7.417 -0.851 -1.038 0.00 0.00 -0.273 OA ATOM 53 C LIG 1 -5.375 -0.692 0.212 0.00 0.00 +0.177 C ATOM 54 C LIG 1 -3.901 2.776 -2.366 0.00 0.00 +0.025 A ATOM 55 C LIG 1 -4.236 0.300 0.374 0.00 0.00 +0.145 C ATOM 56 O LIG 1 -2.657 0.181 -2.838 0.00 0.00 -0.270 OA BRANCH 53 57 ATOM 57 N LIG 1 -5.019 -1.939 -0.465 0.00 0.00 -0.301 N ATOM 58 H LIG 1 -5.721 -2.327 -1.103 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 -4.205 -2.891 0.101 0.00 0.00 +0.230 C ATOM 60 O LIG 1 -3.500 -2.667 1.082 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 -4.258 -4.274 -0.597 0.00 0.00 +0.137 C ATOM 62 C LIG 1 -2.857 -4.667 -1.059 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 63 N LIG 1 -5.224 -4.233 -1.724 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 -4.786 -3.771 -2.526 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -5.673 -5.563 -2.114 0.00 0.00 +0.101 C ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 53 57 BRANCH 50 66 ATOM 66 C LIG 1 -8.196 1.608 -0.137 0.00 0.00 +0.153 C BRANCH 66 67 ATOM 67 C LIG 1 -8.432 2.632 0.972 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -9.359 3.715 0.797 0.00 0.00 -0.010 A ATOM 69 C LIG 1 -9.522 4.648 1.853 0.00 0.00 -0.017 A ATOM 70 C LIG 1 -10.402 5.736 1.720 0.00 0.00 +0.008 A ATOM 71 C LIG 1 -11.147 5.923 0.559 0.00 0.00 +0.001 A ATOM 72 C LIG 1 -11.024 5.016 -0.481 0.00 0.00 +0.001 A ATOM 73 C LIG 1 -8.809 4.489 3.044 0.00 0.00 +0.012 A ATOM 74 C LIG 1 -7.960 3.401 3.233 0.00 0.00 +0.046 A ATOM 75 C LIG 1 -10.150 3.932 -0.362 0.00 0.00 +0.009 A ATOM 76 C LIG 1 -7.787 2.457 2.223 0.00 0.00 +0.125 A BRANCH 76 77 ATOM 77 O LIG 1 -7.016 1.331 2.368 0.00 0.00 -0.495 OA ATOM 78 C LIG 1 -6.583 0.992 3.681 0.00 0.00 +0.277 C ENDBRANCH 76 77 ENDBRANCH 66 67 ENDBRANCH 50 66 ENDBRANCH 4 43 TORSDOF 14