REMARK Name = BDB064811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.059 -3.632 0.448 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.428 -3.436 -1.044 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.727 -4.377 -1.776 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.162 -2.209 -1.605 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.783 -2.352 -2.537 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.280 -1.252 -1.780 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -3.589 0.030 -2.286 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.908 -0.007 -3.320 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.623 1.202 -1.592 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.033 1.908 -2.038 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.427 1.644 -0.440 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -3.953 0.905 0.827 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.636 0.027 1.350 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.727 1.204 1.343 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.458 0.612 2.137 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.905 2.377 1.078 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.419 2.052 1.325 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.071 1.318 2.260 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.542 2.653 0.563 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.488 2.495 0.898 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.344 3.604 -0.546 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.041 2.804 -1.836 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -1.115 2.767 -2.277 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 0.998 2.056 -2.463 0.00 0.00 -0.305 N ATOM 25 H LIG 1 0.657 1.524 -3.260 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.423 2.002 -2.206 0.00 0.00 +0.200 C ATOM 27 C LIG 1 3.156 0.876 -2.943 0.00 0.00 +0.231 C ATOM 28 O LIG 1 2.566 0.102 -3.693 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.505 0.700 -2.764 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.844 -0.011 -3.406 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.546 1.620 -2.278 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.940 0.950 -2.234 0.00 0.00 +0.234 C ATOM 33 O LIG 1 7.944 1.611 -2.518 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 7.151 -0.304 -1.738 0.00 0.00 -0.302 N ATOM 35 H LIG 1 8.138 -0.460 -1.574 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 6.231 -1.231 -1.065 0.00 0.00 +0.159 C ATOM 37 C LIG 1 6.011 -0.824 0.409 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.806 -0.093 1.003 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.914 -1.286 1.076 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.877 -1.007 2.052 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.892 -2.203 0.606 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.489 -1.646 0.810 0.00 0.00 +0.019 C ATOM 43 C LIG 1 1.474 -2.569 0.132 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.017 -2.172 0.375 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.477 -2.371 1.816 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -1.937 -1.911 1.995 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -2.197 -1.015 2.800 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -2.970 -2.434 1.280 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.827 -1.899 1.415 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.266 -3.723 2.355 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -0.805 -4.413 1.840 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -0.615 -3.741 3.314 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 1.480 4.630 -0.632 0.00 0.00 +0.141 C ATOM 54 C LIG 1 1.283 5.639 -1.759 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 1.512 5.360 0.596 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 2.415 5.712 0.715 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.372 3.557 1.945 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -2.103 3.385 3.442 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.797 4.034 3.839 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -0.582 5.235 3.718 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.135 3.176 4.317 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -0.081 2.225 4.172 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -5.920 1.475 -0.689 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -6.833 2.235 0.273 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -8.262 1.806 0.048 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -8.644 0.929 -0.712 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -9.132 2.503 0.800 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -10.010 2.135 0.581 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 5.223 2.281 -0.932 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 6.384 2.980 -0.222 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 5.856 3.771 0.954 0.00 0.00 +0.305 C ATOM 72 O LIG 1 4.817 4.419 0.931 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 6.639 3.719 2.047 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 7.410 3.127 1.958 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.740 -2.675 -1.181 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.973 -3.015 -0.338 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 8.261 -4.499 -0.405 0.00 0.00 +0.211 C ATOM 78 O LIG 1 7.716 -5.262 -1.188 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 9.206 -4.935 0.473 0.00 0.00 -0.329 N ATOM 80 H LIG 1 9.337 -5.934 0.510 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 9.429 -4.413 1.304 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -5.285 -1.750 -2.829 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -6.530 -0.915 -2.819 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -6.755 0.036 -3.545 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -7.387 -1.288 -1.847 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -8.076 -0.575 -1.805 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -3.857 -4.772 1.121 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -5.399 -3.768 2.913 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.310 -4.513 1.579 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -6.187 -3.832 0.541 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23