REMARK Name = BDB044301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.995 -1.597 -1.796 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -1.247 -2.217 -2.553 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.984 -0.861 -1.174 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.800 -0.241 -0.125 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.323 -1.760 -1.205 0.00 0.00 +0.107 C BRANCH 5 6 ATOM 6 C LIG 1 0.353 -2.779 -0.055 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -0.211 -4.134 -0.526 0.00 0.00 +0.009 C BRANCH 6 8 ATOM 8 C LIG 1 1.775 -3.015 0.509 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 2.489 -1.882 1.292 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 N LIG 1 1.617 -1.412 2.382 0.00 0.00 -0.325 NA ATOM 11 H LIG 1 2.140 -0.829 3.033 0.00 0.00 +0.119 HD ATOM 12 H LIG 1 0.855 -0.840 2.015 0.00 0.00 +0.119 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.073 -0.717 0.437 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 O LIG 1 3.563 -1.193 -0.819 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 3.834 -0.422 -1.350 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 4.143 0.123 1.151 0.00 0.00 +0.128 C BRANCH 16 19 ATOM 17 N LIG 1 6.463 -0.327 0.575 0.00 0.00 -0.304 N ATOM 18 H LIG 1 6.392 0.439 -0.088 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 5.425 -0.639 1.420 0.00 0.00 +0.216 C ATOM 20 O LIG 1 5.523 -1.468 2.323 0.00 0.00 -0.276 OA BRANCH 17 21 ATOM 21 C LIG 1 7.754 -1.017 0.626 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 C LIG 1 8.836 0.049 0.360 0.00 0.00 +0.234 C ATOM 23 N LIG 1 10.047 -0.190 0.965 0.00 0.00 -0.301 N ATOM 24 H LIG 1 10.198 -1.057 1.474 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 8.622 1.038 -0.342 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 11.220 0.679 0.785 0.00 0.00 +0.186 C BRANCH 26 27 ATOM 27 C LIG 1 12.415 -0.248 0.555 0.00 0.00 +0.328 C ATOM 28 O LIG 1 12.525 -1.355 1.077 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 13.318 0.313 -0.293 0.00 0.00 -0.467 OA ATOM 30 C LIG 1 14.478 -0.490 -0.516 0.00 0.00 +0.280 C ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 11.442 1.535 2.041 0.00 0.00 +0.069 C BRANCH 31 32 ATOM 32 C LIG 1 12.585 2.514 1.916 0.00 0.00 -0.045 A ATOM 33 C LIG 1 12.426 3.709 1.199 0.00 0.00 +0.004 A ATOM 34 C LIG 1 13.489 4.605 1.071 0.00 0.00 +0.000 A ATOM 35 C LIG 1 14.721 4.317 1.657 0.00 0.00 +0.000 A ATOM 36 C LIG 1 14.894 3.130 2.367 0.00 0.00 +0.000 A ATOM 37 C LIG 1 13.830 2.233 2.496 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 38 ATOM 38 C LIG 1 7.766 -2.218 -0.353 0.00 0.00 +0.015 C ATOM 39 C LIG 1 7.554 -1.801 -1.813 0.00 0.00 +0.010 C BRANCH 38 41 ATOM 40 C LIG 1 10.178 -2.920 -1.058 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.971 -3.166 -0.156 0.00 0.00 +0.002 C ENDBRANCH 38 41 ENDBRANCH 21 38 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 42 ATOM 42 C LIG 1 -3.340 -0.851 -1.906 0.00 0.00 +0.165 C BRANCH 42 43 ATOM 43 N LIG 1 -4.369 -0.439 -0.956 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -4.026 0.022 -0.115 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.711 -0.436 -1.259 0.00 0.00 +0.234 C ATOM 46 O LIG 1 -6.120 -0.750 -2.378 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 -6.636 0.088 -0.129 0.00 0.00 +0.163 C BRANCH 47 48 ATOM 48 N LIG 1 -8.019 0.137 -0.618 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -8.261 0.925 -1.206 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 -8.829 -0.970 -0.772 0.00 0.00 +0.234 C ATOM 51 O LIG 1 -8.566 -2.079 -0.314 0.00 0.00 -0.274 OA BRANCH 50 52 ATOM 52 C LIG 1 -10.050 -0.750 -1.692 0.00 0.00 +0.165 C ATOM 53 N LIG 1 -10.310 0.667 -1.992 0.00 0.00 -0.256 N ATOM 54 C LIG 1 -10.933 1.544 -1.136 0.00 0.00 +0.404 C ATOM 55 O LIG 1 -11.162 2.710 -1.419 0.00 0.00 -0.226 OA ATOM 56 C LIG 1 -10.189 0.944 -3.408 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -10.407 -0.410 -4.059 0.00 0.00 +0.021 C ATOM 58 C LIG 1 -9.761 -1.370 -3.068 0.00 0.00 +0.033 C BRANCH 54 59 ATOM 59 O LIG 1 -11.259 0.943 0.034 0.00 0.00 -0.445 OA BRANCH 59 60 ATOM 60 C LIG 1 -11.932 1.674 1.092 0.00 0.00 +0.107 C ATOM 61 C LIG 1 -12.234 0.612 2.160 0.00 0.00 +0.055 C ATOM 62 C LIG 1 -11.001 2.735 1.681 0.00 0.00 +0.055 C ATOM 63 C LIG 1 -13.265 2.271 0.625 0.00 0.00 +0.055 C ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 64 ATOM 64 C LIG 1 -6.421 -0.646 1.208 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 -7.071 0.048 2.384 0.00 0.00 -0.045 A ATOM 66 C LIG 1 -8.228 -0.479 2.971 0.00 0.00 +0.004 A ATOM 67 C LIG 1 -8.815 0.152 4.069 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -8.260 1.323 4.582 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -7.111 1.859 4.005 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -6.515 1.222 2.914 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 47 64 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 71 ATOM 71 C LIG 1 -3.264 0.010 -3.181 0.00 0.00 +0.086 C BRANCH 71 72 ATOM 72 C LIG 1 -3.434 1.476 -2.942 0.00 0.00 +0.038 A ATOM 73 N LIG 1 -4.505 2.182 -3.435 0.00 0.00 -0.348 N ATOM 74 H LIG 1 -5.270 1.807 -3.982 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 -4.358 3.480 -3.036 0.00 0.00 +0.196 A ATOM 76 N LIG 1 -3.285 3.640 -2.299 0.00 0.00 -0.244 NA ATOM 77 C LIG 1 -2.694 2.404 -2.242 0.00 0.00 +0.133 A ENDBRANCH 71 72 ENDBRANCH 42 71 ENDBRANCH 3 42 TORSDOF 29