REMARK Name = BDB057746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.709 -1.095 -2.206 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.101 -0.647 -1.272 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.570 0.030 -0.064 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.016 0.620 0.881 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 1.484 1.394 2.029 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 2.860 1.099 2.259 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 3.312 1.423 3.597 0.00 0.00 +0.148 C ATOM 8 C LIG 1 4.793 0.942 3.738 0.00 0.00 +0.133 C ATOM 9 C LIG 1 5.544 2.186 3.334 0.00 0.00 -0.021 A ATOM 10 C LIG 1 4.714 3.313 3.402 0.00 0.00 -0.040 A ATOM 11 C LIG 1 5.188 4.580 3.104 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.522 4.712 2.724 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.362 3.589 2.661 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.880 2.320 2.982 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.340 2.943 3.866 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 5.056 -0.191 2.871 0.00 0.00 -0.304 N ATOM 17 H LIG 1 4.574 -0.153 1.978 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.096 -1.063 3.076 0.00 0.00 +0.234 C ATOM 19 O LIG 1 6.822 -1.010 4.066 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 6.256 -2.124 1.960 0.00 0.00 +0.162 C ATOM 21 N LIG 1 7.520 -2.855 2.084 0.00 0.00 -0.288 N ATOM 22 C LIG 1 8.784 -2.393 1.789 0.00 0.00 +0.237 C ATOM 23 O LIG 1 9.797 -3.036 2.084 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 7.325 -4.152 2.708 0.00 0.00 +0.109 C ATOM 25 C LIG 1 5.854 -4.183 3.098 0.00 0.00 +0.021 C ATOM 26 C LIG 1 5.199 -3.219 2.109 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 8.911 -1.060 1.015 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 N LIG 1 10.197 -0.458 1.345 0.00 0.00 -0.303 N ATOM 29 H LIG 1 10.879 -1.061 1.796 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 10.478 0.863 1.091 0.00 0.00 +0.230 C ATOM 31 O LIG 1 9.673 1.622 0.554 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 11.883 1.314 1.545 0.00 0.00 +0.137 C ATOM 33 C LIG 1 11.843 1.634 3.036 0.00 0.00 +0.034 C BRANCH 32 34 ATOM 34 N LIG 1 12.309 2.521 0.803 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 11.499 3.144 0.756 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 12.708 2.196 -0.561 0.00 0.00 +0.101 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 8.729 -1.284 -0.499 0.00 0.00 +0.032 C BRANCH 37 38 ATOM 38 C LIG 1 9.900 -2.022 -1.164 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 9.656 -2.335 -2.644 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 C LIG 1 9.518 -1.087 -3.515 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 N LIG 1 9.452 -1.457 -4.926 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 8.665 -2.079 -5.086 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 9.285 -0.621 -5.484 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 44 ATOM 44 C LIG 1 -1.544 -1.544 -3.318 0.00 0.00 +0.249 C BRANCH 44 45 ATOM 45 O LIG 1 -2.893 -1.154 -3.082 0.00 0.00 -0.362 OA BRANCH 45 47 ATOM 46 C LIG 1 -4.811 0.405 -3.369 0.00 0.00 +0.133 C ATOM 47 C LIG 1 -3.372 -0.032 -3.831 0.00 0.00 +0.148 C ATOM 48 C LIG 1 -2.494 1.249 -3.788 0.00 0.00 +0.069 C ATOM 49 C LIG 1 -3.329 2.258 -3.066 0.00 0.00 -0.040 A ATOM 50 C LIG 1 -2.944 3.531 -2.672 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -3.883 4.345 -2.034 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.184 3.881 -1.804 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.562 2.597 -2.204 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -4.623 1.794 -2.835 0.00 0.00 -0.021 A BRANCH 46 56 ATOM 55 C LIG 1 -5.125 -0.763 -1.169 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -5.522 -0.477 -2.462 0.00 0.00 -0.304 N ATOM 57 H LIG 1 -6.464 -0.747 -2.708 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -4.078 -0.378 -0.656 0.00 0.00 -0.274 OA BRANCH 55 61 ATOM 59 C LIG 1 -8.210 -0.610 -0.237 0.00 0.00 +0.237 C ATOM 60 N LIG 1 -7.456 -1.599 -0.834 0.00 0.00 -0.288 N ATOM 61 C LIG 1 -6.048 -1.764 -0.444 0.00 0.00 +0.162 C ATOM 62 C LIG 1 -5.712 -3.209 -0.833 0.00 0.00 +0.033 C ATOM 63 C LIG 1 -6.739 -3.562 -1.904 0.00 0.00 +0.021 C ATOM 64 C LIG 1 -7.978 -2.803 -1.457 0.00 0.00 +0.109 C ATOM 65 O LIG 1 -7.703 0.229 0.514 0.00 0.00 -0.274 OA BRANCH 59 66 ATOM 66 C LIG 1 -9.703 -0.503 -0.620 0.00 0.00 +0.159 C BRANCH 66 68 ATOM 67 C LIG 1 -10.950 -0.632 1.499 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -10.365 0.140 0.515 0.00 0.00 -0.303 N ATOM 69 H LIG 1 -9.901 0.984 0.836 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 -11.217 -1.823 1.326 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -11.312 0.130 2.800 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -10.067 0.714 3.466 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -13.022 -0.192 4.500 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -11.948 -0.814 3.745 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -12.319 -1.602 3.203 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 66 68 BRANCH 66 76 ATOM 76 C LIG 1 -9.821 0.358 -1.883 0.00 0.00 +0.032 C BRANCH 76 77 ATOM 77 C LIG 1 -11.259 0.434 -2.404 0.00 0.00 +0.003 C BRANCH 77 78 ATOM 78 C LIG 1 -11.428 1.429 -3.557 0.00 0.00 +0.015 C BRANCH 78 79 ATOM 79 C LIG 1 -10.606 1.133 -4.815 0.00 0.00 +0.077 C BRANCH 79 80 ATOM 80 N LIG 1 -10.983 -0.115 -5.468 0.00 0.00 -0.330 NA ATOM 81 H LIG 1 -10.943 -0.890 -4.812 0.00 0.00 +0.118 HD ATOM 82 H LIG 1 -11.957 -0.054 -5.765 0.00 0.00 +0.118 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 66 76 ENDBRANCH 59 66 ENDBRANCH 55 61 ENDBRANCH 46 56 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 29