REMARK Name = BDB055902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.220 -0.002 -3.637 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.585 -1.487 -3.513 0.00 0.00 +0.020 C BRANCH 2 3 ATOM 3 C LIG 1 2.085 -1.739 -3.673 0.00 0.00 +0.106 C BRANCH 3 4 ATOM 4 N LIG 1 2.903 -0.941 -2.786 0.00 0.00 -0.299 N ATOM 5 H LIG 1 3.749 -0.573 -3.216 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 3.035 -1.251 -1.458 0.00 0.00 +0.302 C ATOM 7 N LIG 1 3.855 -0.386 -0.727 0.00 0.00 -0.283 N ATOM 8 C LIG 1 4.231 0.958 -1.214 0.00 0.00 +0.141 C ATOM 9 C LIG 1 5.725 1.134 -1.545 0.00 0.00 +0.176 C ATOM 10 C LIG 1 6.557 2.002 -0.580 0.00 0.00 +0.238 C ATOM 11 O LIG 1 7.441 2.727 -1.055 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 6.470 1.882 0.793 0.00 0.00 -0.285 N ATOM 13 C LIG 1 5.462 1.191 1.605 0.00 0.00 +0.078 C ATOM 14 C LIG 1 5.925 1.459 3.044 0.00 0.00 +0.025 C ATOM 15 C LIG 1 6.456 2.880 2.964 0.00 0.00 +0.034 C ATOM 16 C LIG 1 5.317 -0.306 1.342 0.00 0.00 +0.041 C ATOM 17 C LIG 1 7.168 2.905 1.608 0.00 0.00 +0.162 C ATOM 18 C LIG 1 3.977 -0.665 0.701 0.00 0.00 +0.111 C ATOM 19 O LIG 1 2.465 -2.218 -0.957 0.00 0.00 -0.253 OA BRANCH 9 20 ATOM 20 N LIG 1 6.448 -0.099 -1.865 0.00 0.00 -0.301 N ATOM 21 H LIG 1 7.145 -0.429 -1.210 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.215 -0.792 -3.026 0.00 0.00 +0.230 C ATOM 23 O LIG 1 5.405 -0.382 -3.863 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 6.992 -2.114 -3.256 0.00 0.00 +0.137 C ATOM 25 C LIG 1 7.903 -2.570 -2.124 0.00 0.00 +0.034 C BRANCH 24 26 ATOM 26 N LIG 1 7.690 -2.066 -4.562 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 6.997 -1.794 -5.263 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 8.787 -1.108 -4.611 0.00 0.00 +0.101 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 9 20 BRANCH 17 29 ATOM 29 C LIG 1 8.683 2.691 1.809 0.00 0.00 +0.234 C ATOM 30 N LIG 1 9.142 1.430 1.502 0.00 0.00 -0.303 N ATOM 31 H LIG 1 8.584 0.911 0.840 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 9.390 3.559 2.317 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 10.559 1.117 1.579 0.00 0.00 +0.134 C BRANCH 33 34 ATOM 34 C LIG 1 10.893 0.009 0.586 0.00 0.00 -0.023 A ATOM 35 C LIG 1 11.492 0.336 -0.645 0.00 0.00 +0.006 A ATOM 36 C LIG 1 11.831 -0.662 -1.560 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.572 -1.998 -1.263 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.964 -2.337 -0.056 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.615 -1.341 0.857 0.00 0.00 +0.006 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 11.041 0.802 2.995 0.00 0.00 -0.023 A ATOM 41 C LIG 1 12.416 0.883 3.279 0.00 0.00 +0.006 A ATOM 42 C LIG 1 12.901 0.588 4.554 0.00 0.00 +0.000 A ATOM 43 C LIG 1 12.024 0.202 5.564 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.662 0.106 5.298 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.171 0.398 4.022 0.00 0.00 +0.006 A ENDBRANCH 33 40 ENDBRANCH 30 33 ENDBRANCH 17 29 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -1.272 0.231 -3.869 0.00 0.00 +0.106 C BRANCH 46 58 ATOM 47 C LIG 1 -4.795 0.409 1.127 0.00 0.00 +0.176 C ATOM 48 C LIG 1 -5.641 1.361 0.270 0.00 0.00 +0.238 C ATOM 49 O LIG 1 -5.723 2.566 0.514 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 -6.362 0.762 -0.769 0.00 0.00 -0.285 N ATOM 51 C LIG 1 -5.662 0.462 -2.019 0.00 0.00 +0.078 C ATOM 52 C LIG 1 -6.657 0.837 -3.134 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -8.011 0.824 -2.447 0.00 0.00 +0.034 C ATOM 54 C LIG 1 -5.219 -1.003 -2.141 0.00 0.00 +0.041 C ATOM 55 C LIG 1 -4.087 -1.444 -1.207 0.00 0.00 +0.111 C ATOM 56 N LIG 1 -3.209 -0.355 -0.791 0.00 0.00 -0.283 N ATOM 57 C LIG 1 -2.275 0.257 -1.625 0.00 0.00 +0.302 C ATOM 58 N LIG 1 -2.125 -0.344 -2.850 0.00 0.00 -0.299 N ATOM 59 H LIG 1 -2.141 -1.351 -2.824 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 -1.675 1.285 -1.326 0.00 0.00 -0.253 OA ATOM 61 C LIG 1 -7.665 1.354 -1.064 0.00 0.00 +0.162 C ATOM 62 C LIG 1 -3.370 0.178 0.575 0.00 0.00 +0.141 C BRANCH 47 64 ATOM 63 C LIG 1 -5.226 -1.649 2.460 0.00 0.00 +0.230 C ATOM 64 N LIG 1 -5.574 -0.809 1.415 0.00 0.00 -0.301 N ATOM 65 H LIG 1 -6.542 -0.808 1.089 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -4.216 -1.442 3.131 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 -6.163 -2.882 2.639 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -7.625 -2.498 2.863 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 -5.763 -3.323 5.035 0.00 0.00 +0.101 C ATOM 70 N LIG 1 -5.666 -3.827 3.669 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 -6.196 -4.694 3.607 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 47 64 BRANCH 61 72 ATOM 72 C LIG 1 -8.705 0.909 -0.026 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -9.886 1.612 -0.082 0.00 0.00 -0.303 N ATOM 74 H LIG 1 -10.041 2.267 -0.834 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -8.502 -0.011 0.766 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -11.058 1.205 0.680 0.00 0.00 +0.134 C BRANCH 76 77 ATOM 77 C LIG 1 -11.869 0.265 -0.213 0.00 0.00 -0.023 A ATOM 78 C LIG 1 -11.877 -1.116 0.051 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -12.585 -1.993 -0.770 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -13.282 -1.509 -1.875 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -13.274 -0.144 -2.159 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.569 0.738 -1.337 0.00 0.00 +0.006 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 -11.822 2.413 1.230 0.00 0.00 -0.023 A ATOM 84 C LIG 1 -11.155 3.618 1.529 0.00 0.00 +0.006 A ATOM 85 C LIG 1 -11.838 4.710 2.070 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.201 4.615 2.340 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -13.876 3.424 2.085 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -13.190 2.330 1.550 0.00 0.00 +0.006 A ENDBRANCH 76 83 ENDBRANCH 73 76 ENDBRANCH 61 72 ENDBRANCH 46 58 ENDBRANCH 1 46 TORSDOF 19