REMARK Name = BDB054268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.335 -2.185 0.199 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.973 -1.720 -0.438 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.935 -3.093 1.052 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.350 -3.545 2.037 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.297 -3.657 0.552 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 3.037 -2.718 -0.334 0.00 0.00 -0.291 N ATOM 7 C LIG 1 3.615 -1.591 0.241 0.00 0.00 +0.237 C ATOM 8 O LIG 1 3.349 -1.271 1.405 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.358 -3.230 -1.661 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 4.599 -0.715 -0.564 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 4.343 0.662 -0.123 0.00 0.00 -0.302 N ATOM 12 H LIG 1 4.084 0.779 0.852 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 4.842 1.735 -0.835 0.00 0.00 +0.234 C ATOM 14 O LIG 1 5.353 1.599 -1.943 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 4.646 3.094 -0.131 0.00 0.00 +0.165 C ATOM 16 N LIG 1 5.491 4.134 -0.697 0.00 0.00 -0.256 N ATOM 17 C LIG 1 6.836 4.258 -0.479 0.00 0.00 +0.404 C ATOM 18 O LIG 1 7.508 5.178 -0.925 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 4.733 5.113 -1.445 0.00 0.00 +0.112 C ATOM 20 C LIG 1 3.357 4.488 -1.596 0.00 0.00 +0.021 C ATOM 21 C LIG 1 3.226 3.611 -0.348 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 7.314 3.244 0.291 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 8.732 3.149 0.591 0.00 0.00 +0.107 C ATOM 24 C LIG 1 9.215 4.358 1.399 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.867 1.889 1.465 0.00 0.00 +0.055 C ATOM 26 C LIG 1 9.557 2.950 -0.685 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 6.055 -1.103 -0.246 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 6.573 -2.284 -1.028 0.00 0.00 -0.045 A ATOM 29 C LIG 1 6.822 -3.510 -0.396 0.00 0.00 +0.004 A ATOM 30 C LIG 1 7.311 -4.594 -1.128 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.561 -4.460 -2.492 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.323 -3.242 -3.127 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.834 -2.156 -2.401 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 3.151 -4.196 1.723 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 2.808 -5.601 2.092 0.00 0.00 +0.038 A ATOM 36 N LIG 1 1.613 -5.949 2.674 0.00 0.00 -0.348 N ATOM 37 H LIG 1 0.842 -5.319 2.881 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 1.615 -7.303 2.841 0.00 0.00 +0.196 A ATOM 39 N LIG 1 2.745 -7.838 2.434 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 3.497 -6.791 1.972 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -0.914 -1.480 0.563 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 -1.636 -1.047 -0.738 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 O LIG 1 -1.884 -2.208 -1.541 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -1.152 -2.828 -1.360 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.939 -0.235 -0.615 0.00 0.00 +0.046 C BRANCH 45 46 ATOM 46 C LIG 1 -4.288 -0.994 -0.468 0.00 0.00 +0.080 C BRANCH 46 49 ATOM 47 N LIG 1 -6.616 -0.623 -1.215 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -6.790 -1.556 -0.866 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -5.414 -0.033 -0.892 0.00 0.00 +0.217 C ATOM 50 O LIG 1 -5.268 1.190 -0.938 0.00 0.00 -0.275 OA BRANCH 47 51 ATOM 51 C LIG 1 -7.784 0.222 -1.466 0.00 0.00 +0.162 C BRANCH 51 52 ATOM 52 C LIG 1 -8.253 0.784 -0.103 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -7.891 2.108 0.095 0.00 0.00 -0.308 N ATOM 54 H LIG 1 -7.011 2.367 -0.355 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -8.779 0.102 0.777 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -8.079 2.712 1.399 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C LIG 1 -8.003 4.217 1.322 0.00 0.00 +0.058 A ATOM 58 N LIG 1 -6.810 4.804 1.600 0.00 0.00 -0.258 NA ATOM 59 C LIG 1 -6.751 6.153 1.514 0.00 0.00 +0.111 A ATOM 60 C LIG 1 -7.825 6.950 1.155 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -9.031 6.335 0.854 0.00 0.00 +0.003 A ATOM 62 C LIG 1 -9.125 4.949 0.935 0.00 0.00 +0.025 A ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 63 ATOM 63 C LIG 1 -8.921 -0.489 -2.241 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -8.492 -0.679 -3.705 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 -10.601 -2.426 -2.321 0.00 0.00 +0.004 C ATOM 66 C LIG 1 -9.384 -1.826 -1.622 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 51 63 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 67 ATOM 67 C LIG 1 -4.500 -1.571 0.961 0.00 0.00 -0.005 C ATOM 68 C LIG 1 -5.536 -2.704 1.009 0.00 0.00 +0.008 C ATOM 69 C LIG 1 -4.843 -0.512 2.019 0.00 0.00 +0.008 C ENDBRANCH 46 67 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 70 ATOM 70 C LIG 1 -0.630 -0.370 1.598 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 C LIG 1 0.322 0.769 1.158 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -0.432 1.962 0.561 0.00 0.00 +0.007 C ATOM 73 C LIG 1 1.139 1.246 2.364 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 41 70 ENDBRANCH 1 41 TORSDOF 26