REMARK Name = BDB015332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 -0.041 1.502 0.00 0.00 +0.248 C ATOM 2 N LIG 1 1.518 -1.023 1.984 0.00 0.00 -0.281 N ATOM 3 H LIG 1 1.115 -1.873 2.345 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.015 1.026 1.006 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.935 -0.985 1.998 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.693 0.052 1.452 0.00 0.00 +0.028 A ATOM 7 C LIG 1 5.101 0.032 1.493 0.00 0.00 -0.025 A ATOM 8 C LIG 1 5.855 1.173 0.856 0.00 0.00 +0.144 C ATOM 9 N LIG 1 7.319 1.083 0.875 0.00 0.00 -0.284 N ATOM 10 C LIG 1 7.896 -0.270 1.016 0.00 0.00 +0.167 C ATOM 11 C LIG 1 7.261 -1.025 2.197 0.00 0.00 +0.067 C ATOM 12 C LIG 1 7.974 2.177 0.307 0.00 0.00 +0.238 C ATOM 13 O LIG 1 7.327 3.154 -0.095 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 5.761 -1.035 2.112 0.00 0.00 -0.040 A ATOM 15 C LIG 1 5.008 -2.070 2.674 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.608 -2.051 2.606 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 7.766 -1.087 -0.296 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.408 -2.315 -0.287 0.00 0.00 -0.307 N ATOM 19 H LIG 1 9.057 -2.546 0.453 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.145 -0.685 -1.280 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.405 -3.173 -1.468 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.639 -4.060 -1.480 0.00 0.00 -0.024 A ATOM 23 C LIG 1 9.562 -5.463 -1.391 0.00 0.00 -0.042 A ATOM 24 C LIG 1 10.734 -6.232 -1.445 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.980 -5.616 -1.554 0.00 0.00 +0.000 A ATOM 26 C LIG 1 12.070 -4.229 -1.617 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.232 -6.166 -1.317 0.00 0.00 +0.035 C ATOM 28 C LIG 1 7.148 -5.254 -0.741 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.906 -3.463 -1.589 0.00 0.00 +0.006 A ATOM 30 C LIG 1 7.084 -3.961 -1.552 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 9.503 2.156 0.065 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 9.634 2.114 -1.404 0.00 0.00 -0.302 N ATOM 33 H LIG 1 9.015 2.736 -1.922 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 10.067 0.975 -2.051 0.00 0.00 +0.230 C ATOM 35 O LIG 1 10.519 0.012 -1.440 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 9.969 1.041 -3.597 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.518 0.872 -4.026 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 10.773 -0.036 -4.219 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 10.597 -0.887 -3.678 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 12.201 0.253 -4.176 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 10.258 3.385 0.680 0.00 0.00 +0.038 C ATOM 42 C LIG 1 11.765 3.236 0.365 0.00 0.00 +0.025 C ATOM 43 C LIG 1 9.769 4.735 0.127 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 10.057 3.310 2.539 0.00 0.00 -0.150 S BRANCH 44 45 ATOM 45 C LIG 1 10.793 4.904 3.091 0.00 0.00 +0.097 C BRANCH 45 46 ATOM 46 C LIG 1 9.707 5.915 3.471 0.00 0.00 +0.166 C BRANCH 46 47 ATOM 47 O LIG 1 9.016 5.494 4.645 0.00 0.00 -0.394 OA ATOM 48 H LIG 1 8.697 4.588 4.468 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 52 ATOM 49 C LIG 1 -3.606 -0.570 1.784 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -3.050 0.364 0.907 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -1.661 0.492 0.824 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -0.808 -0.301 1.611 0.00 0.00 +0.037 A ATOM 53 C LIG 1 -1.375 -1.248 2.474 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -2.769 -1.392 2.545 0.00 0.00 +0.014 A BRANCH 49 57 ATOM 55 N LIG 1 -5.777 0.501 1.889 0.00 0.00 -0.307 N ATOM 56 H LIG 1 -5.240 1.350 2.006 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -5.082 -0.695 1.932 0.00 0.00 +0.244 C ATOM 58 O LIG 1 -5.614 -1.782 2.105 0.00 0.00 -0.270 OA BRANCH 55 63 ATOM 59 C LIG 1 -10.588 -0.034 1.411 0.00 0.00 +0.237 C ATOM 60 N LIG 1 -9.374 0.619 1.242 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -9.180 1.934 1.872 0.00 0.00 +0.164 C ATOM 62 C LIG 1 -7.690 2.014 2.199 0.00 0.00 +0.055 C ATOM 63 C LIG 1 -7.199 0.568 2.185 0.00 0.00 +0.093 C ATOM 64 C LIG 1 -8.105 -0.101 1.146 0.00 0.00 +0.131 C ATOM 65 O LIG 1 -11.427 0.372 2.223 0.00 0.00 -0.274 OA BRANCH 61 66 ATOM 66 C LIG 1 -9.557 3.097 0.924 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -9.442 2.802 -0.420 0.00 0.00 -0.307 N ATOM 68 H LIG 1 -9.153 1.867 -0.672 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 -9.765 4.232 1.344 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -9.641 3.780 -1.486 0.00 0.00 +0.103 C ATOM 71 C LIG 1 -8.334 4.273 -2.099 0.00 0.00 -0.024 A ATOM 72 C LIG 1 -8.389 4.909 -3.356 0.00 0.00 -0.042 A ATOM 73 C LIG 1 -7.229 5.427 -3.944 0.00 0.00 +0.004 A ATOM 74 C LIG 1 -6.008 5.332 -3.278 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -5.945 4.732 -2.022 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -9.723 5.049 -4.045 0.00 0.00 +0.035 C ATOM 77 C LIG 1 -10.488 3.736 -3.964 0.00 0.00 +0.007 C ATOM 78 C LIG 1 -7.100 4.213 -1.435 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -10.588 3.167 -2.545 0.00 0.00 +0.027 C ENDBRANCH 67 70 ENDBRANCH 61 66 BRANCH 59 80 ATOM 80 C LIG 1 -10.826 -1.320 0.578 0.00 0.00 +0.164 C BRANCH 80 82 ATOM 81 C LIG 1 -10.353 -3.642 1.331 0.00 0.00 +0.230 C ATOM 82 N LIG 1 -10.954 -2.415 1.538 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -11.597 -2.283 2.312 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -9.648 -3.861 0.351 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 -10.662 -4.694 2.421 0.00 0.00 +0.137 C ATOM 86 C LIG 1 -9.806 -4.438 3.658 0.00 0.00 +0.034 C BRANCH 85 88 ATOM 87 C LIG 1 -9.235 -6.596 1.744 0.00 0.00 +0.101 C ATOM 88 N LIG 1 -10.588 -6.069 1.878 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 -11.015 -6.062 0.948 0.00 0.00 +0.122 HD ENDBRANCH 85 88 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 90 ATOM 90 C LIG 1 -12.058 -1.216 -0.380 0.00 0.00 -0.011 C ATOM 91 C LIG 1 -13.404 -1.067 0.356 0.00 0.00 +0.013 C ATOM 92 C LIG 1 -12.132 -2.480 -1.266 0.00 0.00 +0.013 C ATOM 93 C LIG 1 -11.877 -0.002 -1.314 0.00 0.00 +0.013 C ENDBRANCH 80 90 ENDBRANCH 59 80 ENDBRANCH 55 63 ENDBRANCH 49 57 ENDBRANCH 1 52 TORSDOF 22