REMARK Name = BDB006029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.981 -1.535 0.026 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.848 -1.348 0.850 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.453 -1.451 0.332 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.644 -1.746 -1.020 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.467 -1.972 -1.833 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.763 -1.877 -1.313 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.431 1.245 -0.496 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.403 2.148 0.270 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.230 2.855 -0.314 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.382 2.094 1.659 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.192 2.008 2.521 0.00 0.00 +0.078 C ATOM 12 C LIG 1 6.811 2.010 3.921 0.00 0.00 +0.025 C ATOM 13 C LIG 1 7.927 3.039 3.794 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.132 0.907 2.370 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.618 -0.511 2.082 0.00 0.00 +0.111 C ATOM 16 N LIG 1 5.578 -0.804 0.654 0.00 0.00 -0.283 N ATOM 17 C LIG 1 4.459 -1.200 -0.106 0.00 0.00 +0.307 C ATOM 18 N LIG 1 3.272 -1.315 0.585 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.264 -0.974 1.536 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 4.573 -1.365 -1.315 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 8.463 2.800 2.378 0.00 0.00 +0.162 C ATOM 22 C LIG 1 6.696 -0.232 -0.119 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 5.818 2.408 -2.578 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.576 1.458 -1.936 0.00 0.00 -0.301 N ATOM 25 H LIG 1 7.463 1.218 -2.346 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 4.987 3.094 -1.979 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.036 2.562 -4.112 0.00 0.00 +0.137 C ATOM 28 C LIG 1 7.106 1.667 -4.741 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 7.402 4.609 -3.871 0.00 0.00 +0.101 C ATOM 30 N LIG 1 6.220 3.989 -4.461 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 5.394 4.481 -4.109 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.764 1.957 2.352 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.420 2.012 1.135 0.00 0.00 -0.310 N ATOM 34 H LIG 1 10.000 2.585 0.402 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 10.150 1.287 3.306 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.643 1.325 0.859 0.00 0.00 +0.081 C ATOM 37 C LIG 1 11.671 -0.176 0.623 0.00 0.00 +0.041 C ATOM 38 C LIG 1 11.895 0.786 -0.527 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 12.828 -1.069 1.014 0.00 0.00 -0.042 A ATOM 40 C LIG 1 13.023 -2.279 0.316 0.00 0.00 +0.004 A ATOM 41 C LIG 1 14.069 -3.147 0.623 0.00 0.00 +0.000 A ATOM 42 C LIG 1 14.966 -2.809 1.637 0.00 0.00 +0.000 A ATOM 43 C LIG 1 14.798 -1.629 2.357 0.00 0.00 +0.000 A ATOM 44 C LIG 1 13.741 -0.770 2.041 0.00 0.00 +0.004 A ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 45 ATOM 45 N LIG 1 -1.921 -1.769 -1.599 0.00 0.00 -0.269 N ATOM 46 H LIG 1 -1.946 -1.860 -2.611 0.00 0.00 +0.156 HD ATOM 47 C LIG 1 -3.029 -2.346 -1.012 0.00 0.00 +0.307 C ATOM 48 N LIG 1 -4.226 -1.944 -1.594 0.00 0.00 -0.283 N ATOM 49 C LIG 1 -5.389 -2.827 -1.470 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -6.040 -2.897 -0.080 0.00 0.00 +0.176 C ATOM 51 C LIG 1 -7.179 -1.889 0.225 0.00 0.00 +0.238 C ATOM 52 O LIG 1 -8.268 -2.288 0.669 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -6.947 -0.528 0.154 0.00 0.00 -0.285 N ATOM 54 C LIG 1 -5.772 0.199 -0.346 0.00 0.00 +0.078 C ATOM 55 C LIG 1 -6.016 1.644 0.104 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -6.967 1.515 1.286 0.00 0.00 +0.034 C ATOM 57 C LIG 1 -5.614 0.108 -1.871 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -7.870 0.363 0.851 0.00 0.00 +0.162 C ATOM 59 C LIG 1 -4.393 -0.696 -2.315 0.00 0.00 +0.111 C ATOM 60 O LIG 1 -2.978 -3.194 -0.127 0.00 0.00 -0.252 OA BRANCH 50 61 ATOM 61 N LIG 1 -6.536 -4.264 0.204 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -6.293 -4.672 1.097 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -7.427 -4.891 -0.640 0.00 0.00 +0.230 C ATOM 64 O LIG 1 -7.722 -4.439 -1.748 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -7.984 -6.224 -0.110 0.00 0.00 +0.137 C ATOM 66 C LIG 1 -6.992 -7.340 -0.404 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 67 N LIG 1 -9.260 -6.546 -0.791 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 -9.126 -6.317 -1.782 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -10.341 -5.700 -0.283 0.00 0.00 +0.101 C ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 50 61 BRANCH 58 70 ATOM 70 C LIG 1 -9.022 0.883 -0.039 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.037 1.472 0.693 0.00 0.00 -0.310 N ATOM 72 H LIG 1 -10.070 1.312 1.689 0.00 0.00 +0.149 HD ATOM 73 O LIG 1 -8.991 0.869 -1.268 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -11.113 2.186 0.074 0.00 0.00 +0.081 C ATOM 75 C LIG 1 -11.876 3.242 0.850 0.00 0.00 +0.041 C ATOM 76 C LIG 1 -10.955 3.640 -0.277 0.00 0.00 +0.033 C BRANCH 75 77 ATOM 77 C LIG 1 -13.361 3.395 0.671 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -13.930 4.658 0.446 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -15.314 4.835 0.319 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -16.155 3.726 0.421 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -15.622 2.462 0.644 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -14.237 2.300 0.772 0.00 0.00 +0.004 A ENDBRANCH 75 77 ENDBRANCH 71 74 ENDBRANCH 58 70 ENDBRANCH 4 45 TORSDOF 14