REMARK Name = BDB060871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.031 -0.976 -2.529 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.250 -0.519 -1.289 0.00 0.00 +0.239 C ATOM 3 N LIG 1 0.454 -1.452 -0.567 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.169 -1.052 0.641 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.496 -2.368 1.345 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.573 -3.369 0.196 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.488 -2.890 -0.757 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.247 0.670 -0.958 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 2.454 -0.275 0.295 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.909 0.527 1.315 0.00 0.00 -0.302 N ATOM 11 H LIG 1 2.409 0.592 2.197 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 3.049 -0.385 -0.775 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.085 1.375 1.174 0.00 0.00 +0.160 C BRANCH 13 14 ATOM 14 C LIG 1 4.633 1.666 2.588 0.00 0.00 +0.237 C ATOM 15 N LIG 1 5.978 1.925 2.723 0.00 0.00 -0.288 N ATOM 16 C LIG 1 7.023 1.762 1.710 0.00 0.00 +0.162 C ATOM 17 C LIG 1 8.218 2.500 2.316 0.00 0.00 +0.033 C ATOM 18 C LIG 1 8.053 2.226 3.808 0.00 0.00 +0.021 C ATOM 19 C LIG 1 6.545 2.266 4.014 0.00 0.00 +0.109 C ATOM 20 O LIG 1 3.860 1.720 3.553 0.00 0.00 -0.274 OA BRANCH 16 21 ATOM 21 C LIG 1 7.356 0.265 1.482 0.00 0.00 +0.234 C ATOM 22 N LIG 1 8.287 0.029 0.499 0.00 0.00 -0.303 N ATOM 23 H LIG 1 8.775 0.793 0.036 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 6.825 -0.649 2.107 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 8.743 -1.318 0.172 0.00 0.00 +0.156 C ATOM 26 C LIG 1 7.747 -2.028 -0.739 0.00 0.00 +0.038 C BRANCH 25 27 ATOM 27 C LIG 1 10.123 -1.205 -0.495 0.00 0.00 +0.231 C ATOM 28 O LIG 1 10.648 -0.126 -0.772 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 10.767 -2.379 -0.760 0.00 0.00 -0.328 N ATOM 30 H LIG 1 11.680 -2.331 -1.197 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 10.367 -3.291 -0.586 0.00 0.00 +0.145 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 16 21 ENDBRANCH 13 14 BRANCH 13 32 ATOM 32 C LIG 1 3.777 2.685 0.428 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 C LIG 1 2.594 3.460 1.017 0.00 0.00 +0.123 C BRANCH 33 34 ATOM 34 C LIG 1 2.417 4.810 0.371 0.00 0.00 +0.305 C ATOM 35 O LIG 1 3.204 5.391 -0.355 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 1.248 5.370 0.744 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.212 6.275 0.350 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 13 32 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 39 ATOM 38 C LIG 1 -3.402 -0.952 -1.812 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -2.358 -0.333 -2.466 0.00 0.00 -0.300 N ATOM 40 H LIG 1 -2.348 0.683 -2.436 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -3.298 -2.075 -1.316 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.720 -0.144 -1.764 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -6.239 -1.700 -2.930 0.00 0.00 +0.231 C ATOM 44 N LIG 1 -5.797 -1.132 -1.755 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -5.836 -1.724 -0.933 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -5.998 -1.215 -4.034 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -7.112 -2.951 -2.767 0.00 0.00 +0.200 C BRANCH 47 49 ATOM 48 C LIG 1 -7.931 -3.238 -0.447 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -7.024 -3.532 -1.437 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -6.197 -4.086 -1.214 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -8.975 -2.620 -0.646 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -7.542 -3.765 0.946 0.00 0.00 +0.169 C BRANCH 52 55 ATOM 53 C LIG 1 -8.185 -0.677 3.044 0.00 0.00 +0.109 C ATOM 54 C LIG 1 -7.430 -1.653 2.183 0.00 0.00 +0.211 C ATOM 55 N LIG 1 -8.109 -2.825 1.918 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -9.120 -2.739 1.900 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -6.305 -1.417 1.755 0.00 0.00 -0.276 OA ENDBRANCH 52 55 BRANCH 52 58 ATOM 58 C LIG 1 -8.099 -5.168 1.141 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -7.236 -6.176 0.444 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -6.212 -5.960 -0.182 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -7.728 -7.425 0.566 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -7.098 -7.995 0.074 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 48 52 ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 42 44 BRANCH 42 63 ATOM 63 C LIG 1 -4.798 0.730 -0.505 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 -3.959 1.981 -0.594 0.00 0.00 -0.045 A ATOM 65 C LIG 1 -2.765 2.070 0.131 0.00 0.00 +0.007 A ATOM 66 C LIG 1 -1.943 3.184 -0.005 0.00 0.00 +0.046 A ATOM 67 C LIG 1 -2.329 4.226 -0.840 0.00 0.00 +0.132 A ATOM 68 C LIG 1 -3.520 4.171 -1.552 0.00 0.00 +0.046 A ATOM 69 C LIG 1 -4.339 3.048 -1.425 0.00 0.00 +0.007 A BRANCH 67 70 ATOM 70 O LIG 1 -1.492 5.288 -0.993 0.00 0.00 -0.404 OA BRANCH 70 71 ATOM 71 P LIG 1 -1.562 6.548 -0.005 0.00 0.00 +0.528 P ATOM 72 O LIG 1 -0.343 7.420 -0.001 0.00 0.00 -0.216 OA BRANCH 71 73 ATOM 73 O LIG 1 -2.010 6.041 1.444 0.00 0.00 -0.293 OA ATOM 74 H LIG 1 -2.849 5.545 1.417 0.00 0.00 +0.223 HD ENDBRANCH 71 73 BRANCH 71 75 ATOM 75 O LIG 1 -2.858 7.370 -0.457 0.00 0.00 -0.293 OA ATOM 76 H LIG 1 -2.663 8.328 -0.436 0.00 0.00 +0.223 HD ENDBRANCH 71 75 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 63 64 ENDBRANCH 42 63 ENDBRANCH 38 42 ENDBRANCH 1 39 BRANCH 1 77 ATOM 77 C LIG 1 -0.304 -0.519 -3.810 0.00 0.00 +0.141 C ATOM 78 C LIG 1 1.036 -1.208 -4.025 0.00 0.00 +0.040 C BRANCH 77 79 ATOM 79 O LIG 1 -1.116 -0.825 -4.956 0.00 0.00 -0.390 OA ATOM 80 H LIG 1 -2.034 -0.598 -4.717 0.00 0.00 +0.210 HD ENDBRANCH 77 79 ENDBRANCH 1 77 TORSDOF 29