REMARK Name = BDB064923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.711 0.495 0.918 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.350 -0.091 2.227 0.00 0.00 -0.302 NA ATOM 3 C LIG 1 0.229 -1.433 2.033 0.00 0.00 +0.087 C ATOM 4 C LIG 1 1.244 -1.813 3.104 0.00 0.00 +0.047 C ATOM 5 C LIG 1 2.430 -0.850 3.058 0.00 0.00 +0.121 C ATOM 6 C LIG 1 1.999 0.596 2.788 0.00 0.00 +0.047 C ATOM 7 C LIG 1 0.503 0.803 3.033 0.00 0.00 +0.087 C BRANCH 5 8 ATOM 8 O LIG 1 3.289 -1.277 1.990 0.00 0.00 -0.373 OA BRANCH 8 9 ATOM 9 C LIG 1 4.707 -1.267 2.245 0.00 0.00 +0.126 C ATOM 10 C LIG 1 5.411 0.103 2.236 0.00 0.00 +0.076 C ATOM 11 C LIG 1 6.529 -0.512 1.362 0.00 0.00 +0.180 C ATOM 12 C LIG 1 5.560 -1.657 1.023 0.00 0.00 +0.076 C BRANCH 11 13 ATOM 13 O LIG 1 7.747 -0.916 2.037 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 8.651 0.105 2.187 0.00 0.00 +0.217 A ATOM 15 N LIG 1 8.624 0.753 3.358 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 9.504 1.762 3.476 0.00 0.00 +0.116 A ATOM 17 C LIG 1 10.407 2.140 2.485 0.00 0.00 +0.043 A ATOM 18 C LIG 1 10.446 1.438 1.272 0.00 0.00 +0.037 A ATOM 19 C LIG 1 9.526 0.389 1.150 0.00 0.00 +0.090 A BRANCH 18 20 ATOM 20 N LIG 1 11.273 1.796 0.233 0.00 0.00 -0.321 N ATOM 21 C LIG 1 11.577 0.923 -0.926 0.00 0.00 +0.091 C ATOM 22 C LIG 1 12.685 -0.103 -0.534 0.00 0.00 +0.127 C ATOM 23 N LIG 1 13.906 0.599 -0.060 0.00 0.00 -0.324 N ATOM 24 C LIG 1 13.659 1.718 0.881 0.00 0.00 +0.127 C ATOM 25 C LIG 1 12.126 1.942 -1.943 0.00 0.00 +0.026 C ATOM 26 C LIG 1 12.726 3.064 -1.088 0.00 0.00 +0.026 C ATOM 27 C LIG 1 12.487 2.626 0.372 0.00 0.00 +0.091 C BRANCH 23 28 ATOM 28 C LIG 1 15.033 -0.219 0.080 0.00 0.00 +0.074 A ATOM 29 C LIG 1 15.431 -0.901 1.243 0.00 0.00 +0.160 A ATOM 30 N LIG 1 16.552 -1.644 1.265 0.00 0.00 -0.132 NA ATOM 31 N LIG 1 17.306 -1.805 0.126 0.00 0.00 -0.147 NA ATOM 32 C LIG 1 16.944 -1.219 -1.034 0.00 0.00 +0.099 A ATOM 33 C LIG 1 15.819 -0.412 -1.073 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 17.812 -1.500 -2.198 0.00 0.00 +0.044 A ATOM 35 C LIG 1 19.178 -1.834 -2.065 0.00 0.00 +0.126 A ATOM 36 C LIG 1 19.987 -2.083 -3.173 0.00 0.00 +0.046 A ATOM 37 C LIG 1 19.449 -2.005 -4.456 0.00 0.00 +0.004 A ATOM 38 C LIG 1 18.106 -1.695 -4.625 0.00 0.00 +0.001 A ATOM 39 C LIG 1 17.299 -1.448 -3.512 0.00 0.00 +0.014 A BRANCH 35 40 ATOM 40 O LIG 1 19.813 -1.919 -0.853 0.00 0.00 -0.506 OA ATOM 41 H LIG 1 19.135 -1.914 -0.149 0.00 0.00 +0.292 HD ENDBRANCH 35 40 ENDBRANCH 32 34 BRANCH 29 42 ATOM 42 N LIG 1 14.704 -0.787 2.444 0.00 0.00 -0.340 N ATOM 43 H LIG 1 13.714 -0.897 2.235 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 14.858 0.143 2.820 0.00 0.00 +0.144 HD ENDBRANCH 29 42 ENDBRANCH 23 28 ENDBRANCH 18 20 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 48 ATOM 45 N LIG 1 -4.067 0.777 -0.690 0.00 0.00 -0.313 N ATOM 46 C LIG 1 -2.818 1.259 -1.302 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -2.080 2.211 -0.357 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -1.811 1.583 1.021 0.00 0.00 +0.006 C ATOM 49 C LIG 1 -3.144 1.052 1.589 0.00 0.00 +0.024 C ATOM 50 C LIG 1 -3.884 0.123 0.617 0.00 0.00 +0.107 C BRANCH 45 54 ATOM 51 C LIG 1 -6.911 -0.527 -2.367 0.00 0.00 +0.151 A ATOM 52 O LIG 1 -5.956 -0.559 -3.340 0.00 0.00 -0.357 OA ATOM 53 N LIG 1 -4.777 -0.051 -2.853 0.00 0.00 -0.063 NA ATOM 54 C LIG 1 -4.981 0.227 -1.552 0.00 0.00 +0.164 A ATOM 55 C LIG 1 -6.331 -0.054 -1.206 0.00 0.00 +0.092 A BRANCH 51 56 ATOM 56 C LIG 1 -8.304 -0.933 -2.749 0.00 0.00 +0.146 C BRANCH 56 59 ATOM 57 C LIG 1 -10.803 -1.893 -1.349 0.00 0.00 +0.164 C ATOM 58 N LIG 1 -9.662 -2.747 -1.700 0.00 0.00 -0.287 N ATOM 59 C LIG 1 -8.505 -2.407 -2.388 0.00 0.00 +0.227 C ATOM 60 O LIG 1 -7.712 -3.280 -2.743 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -9.973 -4.153 -1.450 0.00 0.00 +0.140 C ATOM 62 C LIG 1 -11.358 -4.155 -0.792 0.00 0.00 +0.134 C ATOM 63 C LIG 1 -11.993 -2.854 -1.270 0.00 0.00 +0.065 C BRANCH 57 66 ATOM 64 N LIG 1 -11.115 0.092 0.039 0.00 0.00 -0.307 N ATOM 65 H LIG 1 -11.690 0.416 -0.737 0.00 0.00 +0.149 HD ATOM 66 C LIG 1 -10.606 -1.187 0.008 0.00 0.00 +0.234 C ATOM 67 O LIG 1 -10.106 -1.746 0.983 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -11.255 0.844 1.278 0.00 0.00 +0.100 C ATOM 69 C LIG 1 -10.320 2.048 1.251 0.00 0.00 +0.033 C BRANCH 68 73 ATOM 70 C LIG 1 -15.519 1.583 1.647 0.00 0.00 -0.010 A ATOM 71 C LIG 1 -14.690 2.543 1.052 0.00 0.00 +0.009 A ATOM 72 C LIG 1 -13.307 2.342 0.956 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -12.731 1.169 1.461 0.00 0.00 -0.027 A ATOM 74 C LIG 1 -13.569 0.210 2.063 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -14.947 0.416 2.162 0.00 0.00 +0.009 A BRANCH 70 78 ATOM 76 C LIG 1 -17.781 -0.130 0.134 0.00 0.00 +0.067 C ATOM 77 C LIG 1 -17.963 1.050 1.016 0.00 0.00 +0.053 A ATOM 78 C LIG 1 -16.974 1.759 1.675 0.00 0.00 +0.042 A ATOM 79 S LIG 1 -17.690 3.003 2.620 0.00 0.00 -0.075 S ATOM 80 C LIG 1 -19.237 2.513 2.076 0.00 0.00 +0.156 A ATOM 81 N LIG 1 -19.255 1.506 1.231 0.00 0.00 -0.252 NA ENDBRANCH 70 78 ENDBRANCH 68 73 ENDBRANCH 64 68 ENDBRANCH 57 66 BRANCH 62 82 ATOM 82 O LIG 1 -11.291 -4.163 0.628 0.00 0.00 -0.390 OA ATOM 83 H LIG 1 -10.545 -3.594 0.911 0.00 0.00 +0.210 HD ENDBRANCH 62 82 ENDBRANCH 56 59 BRANCH 56 84 ATOM 84 C LIG 1 -8.635 -0.617 -4.240 0.00 0.00 +0.002 C ATOM 85 C LIG 1 -8.906 0.887 -4.405 0.00 0.00 +0.008 C ATOM 86 C LIG 1 -9.815 -1.404 -4.827 0.00 0.00 +0.008 C ENDBRANCH 56 84 ENDBRANCH 51 56 ENDBRANCH 45 54 ENDBRANCH 1 48 TORSDOF 20