REMARK Name = BDB064792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.073 0.774 -0.808 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.905 1.715 -0.595 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.823 2.321 0.228 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.047 -0.132 -1.635 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.341 0.926 0.061 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C LIG 1 -3.768 0.746 -0.444 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.462 0.469 -0.771 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.234 -0.208 -1.495 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.078 1.442 0.522 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.824 0.135 -1.385 0.00 0.00 +0.169 C BRANCH 10 12 ATOM 11 C LIG 1 -7.230 -0.459 -1.130 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -6.114 0.219 -0.709 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.211 0.974 -0.028 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -7.217 -1.232 -2.088 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -8.491 -0.215 -0.276 0.00 0.00 +0.159 C BRANCH 15 17 ATOM 16 C LIG 1 -10.808 0.132 -1.089 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -9.639 -0.585 -1.094 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -9.497 -1.337 -1.763 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -10.989 1.115 -0.367 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -11.879 -0.343 -2.089 0.00 0.00 +0.159 C BRANCH 20 22 ATOM 21 C LIG 1 -13.806 -0.977 -0.700 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -13.155 -0.021 -1.454 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -13.222 0.936 -1.122 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -13.558 -2.180 -0.780 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -14.833 -0.415 0.305 0.00 0.00 +0.159 C BRANCH 25 28 ATOM 26 C LIG 1 -17.843 -2.668 0.863 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -17.091 -1.399 0.560 0.00 0.00 +0.211 C ATOM 28 N LIG 1 -15.729 -1.510 0.666 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -15.310 -2.435 0.678 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -17.667 -0.355 0.271 0.00 0.00 -0.276 OA ENDBRANCH 25 28 BRANCH 25 31 ATOM 31 C LIG 1 -14.085 0.118 1.536 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -15.014 0.775 2.560 0.00 0.00 +0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -14.265 1.393 3.745 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 -13.540 0.355 4.605 0.00 0.00 +0.077 C BRANCH 34 35 ATOM 35 N LIG 1 -12.960 0.972 5.791 0.00 0.00 -0.330 NA ATOM 36 H LIG 1 -12.303 1.698 5.511 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -13.691 1.449 6.319 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 25 ENDBRANCH 20 22 BRANCH 20 38 ATOM 38 C LIG 1 -11.683 0.401 -3.414 0.00 0.00 +0.032 C BRANCH 38 39 ATOM 39 C LIG 1 -12.450 -0.196 -4.601 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 -13.969 -0.021 -4.526 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -14.640 -0.472 -5.824 0.00 0.00 +0.077 C BRANCH 41 42 ATOM 42 N LIG 1 -16.088 -0.316 -5.748 0.00 0.00 -0.330 NA ATOM 43 H LIG 1 -16.318 0.655 -5.534 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -16.449 -0.863 -4.964 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 20 38 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 45 ATOM 45 C LIG 1 -8.405 -1.054 1.012 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -9.512 -0.779 2.051 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -9.445 -1.824 3.169 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -9.399 0.620 2.657 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 15 45 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 49 ATOM 49 C LIG 1 -4.800 0.801 -2.757 0.00 0.00 +0.152 C BRANCH 49 50 ATOM 50 C LIG 1 -4.955 2.292 -2.664 0.00 0.00 +0.307 C ATOM 51 O LIG 1 -5.780 2.908 -2.009 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 -4.078 2.947 -3.452 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 -4.299 3.895 -3.319 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 10 49 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 54 ATOM 54 C LIG 1 -1.276 0.092 1.356 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C LIG 1 -0.185 0.452 2.360 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C LIG 1 -0.120 1.921 2.638 0.00 0.00 +0.305 C ATOM 57 O LIG 1 0.470 2.729 1.938 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -0.860 2.307 3.689 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -0.771 3.281 3.707 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 5 54 ENDBRANCH 1 5 BRANCH 2 60 ATOM 60 C LIG 1 2.216 1.610 -1.209 0.00 0.00 +0.159 C BRANCH 60 61 ATOM 61 C LIG 1 3.056 0.586 -0.411 0.00 0.00 +0.234 C ATOM 62 N LIG 1 4.034 -0.058 -1.147 0.00 0.00 -0.300 N ATOM 63 H LIG 1 3.909 -0.043 -2.156 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 2.919 0.384 0.791 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 4.508 -1.375 -0.675 0.00 0.00 +0.187 C BRANCH 65 66 ATOM 66 C LIG 1 5.431 -1.279 0.552 0.00 0.00 +0.236 C ATOM 67 N LIG 1 6.244 -0.154 0.588 0.00 0.00 -0.305 N ATOM 68 H LIG 1 5.822 0.644 0.130 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 5.548 -2.210 1.348 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 6.977 0.123 1.820 0.00 0.00 +0.200 C BRANCH 70 71 ATOM 71 C LIG 1 8.163 -0.810 2.096 0.00 0.00 +0.231 C ATOM 72 N LIG 1 8.669 -1.455 0.984 0.00 0.00 -0.303 N ATOM 73 H LIG 1 8.508 -0.971 0.107 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 8.675 -0.897 3.211 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 9.879 -2.254 1.085 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C LIG 1 11.116 -1.417 0.694 0.00 0.00 +0.234 C ATOM 77 N LIG 1 12.267 -1.818 1.343 0.00 0.00 -0.302 N ATOM 78 H LIG 1 12.127 -2.253 2.248 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 11.062 -0.542 -0.166 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 13.593 -1.245 1.103 0.00 0.00 +0.163 C BRANCH 80 81 ATOM 81 C LIG 1 13.723 0.254 1.477 0.00 0.00 +0.234 C ATOM 82 N LIG 1 15.014 0.744 1.452 0.00 0.00 -0.302 N ATOM 83 H LIG 1 15.772 0.213 1.036 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 12.785 0.943 1.873 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 15.322 2.132 1.758 0.00 0.00 +0.159 C BRANCH 85 86 ATOM 86 C LIG 1 16.669 2.475 1.095 0.00 0.00 +0.231 C ATOM 87 O LIG 1 17.379 1.628 0.553 0.00 0.00 -0.274 OA ATOM 88 N LIG 1 17.047 3.784 1.116 0.00 0.00 -0.328 N ATOM 89 H LIG 1 17.884 4.019 0.596 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 16.384 4.525 1.297 0.00 0.00 +0.145 HD ENDBRANCH 85 86 BRANCH 85 91 ATOM 91 C LIG 1 15.261 2.484 3.253 0.00 0.00 +0.034 C BRANCH 91 92 ATOM 92 C LIG 1 16.049 1.639 4.283 0.00 0.00 -0.015 C ATOM 93 C LIG 1 17.548 1.548 4.005 0.00 0.00 +0.007 C ATOM 94 C LIG 1 15.465 0.243 4.511 0.00 0.00 +0.007 C ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 95 ATOM 95 C LIG 1 14.264 -1.700 -0.210 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C LIG 1 13.698 -1.244 -1.531 0.00 0.00 -0.045 A ATOM 97 C LIG 1 13.106 -2.174 -2.400 0.00 0.00 +0.004 A ATOM 98 C LIG 1 12.617 -1.775 -3.646 0.00 0.00 +0.000 A ATOM 99 C LIG 1 12.718 -0.444 -4.039 0.00 0.00 +0.000 A ATOM 100 C LIG 1 13.310 0.488 -3.190 0.00 0.00 +0.000 A ATOM 101 C LIG 1 13.801 0.091 -1.944 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 80 95 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 102 ATOM 102 C LIG 1 9.804 -3.521 0.222 0.00 0.00 +0.043 C BRANCH 102 103 ATOM 103 C LIG 1 9.489 -3.259 -1.253 0.00 0.00 +0.123 C BRANCH 103 104 ATOM 104 C LIG 1 9.586 -4.521 -2.062 0.00 0.00 +0.305 C ATOM 105 O LIG 1 10.160 -5.553 -1.757 0.00 0.00 -0.251 OA BRANCH 104 106 ATOM 106 O LIG 1 8.973 -4.407 -3.256 0.00 0.00 -0.481 OA ATOM 107 H LIG 1 9.130 -5.272 -3.689 0.00 0.00 +0.295 HD ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 75 102 ENDBRANCH 72 75 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 108 ATOM 108 C LIG 1 5.257 -2.071 -1.831 0.00 0.00 +0.141 C ATOM 109 C LIG 1 5.450 -3.568 -1.613 0.00 0.00 +0.040 C BRANCH 108 110 ATOM 110 O LIG 1 4.508 -1.869 -3.049 0.00 0.00 -0.390 OA ATOM 111 H LIG 1 3.778 -2.516 -3.055 0.00 0.00 +0.210 HD ENDBRANCH 108 110 ENDBRANCH 65 108 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 112 ATOM 112 C LIG 1 2.947 2.959 -1.240 0.00 0.00 +0.043 C BRANCH 112 113 ATOM 113 C LIG 1 2.389 3.933 -2.283 0.00 0.00 +0.123 C BRANCH 113 114 ATOM 114 C LIG 1 1.086 4.594 -1.886 0.00 0.00 +0.305 C ATOM 115 O LIG 1 0.586 4.564 -0.774 0.00 0.00 -0.251 OA BRANCH 114 116 ATOM 116 O LIG 1 0.526 5.279 -2.910 0.00 0.00 -0.481 OA ATOM 117 H LIG 1 1.040 5.250 -3.739 0.00 0.00 +0.295 HD ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 60 112 ENDBRANCH 2 60 TORSDOF 55