REMARK Name = BDB056087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.809 2.389 0.734 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 4.595 1.412 -0.443 0.00 0.00 +0.234 C ATOM 3 N LIG 1 3.361 1.475 -1.043 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.683 2.183 -0.775 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 5.473 0.640 -0.826 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.000 0.610 -2.179 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 C LIG 1 1.868 1.368 -2.925 0.00 0.00 +0.234 C ATOM 8 N LIG 1 1.114 0.650 -3.832 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.628 -0.076 -4.314 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 1.664 2.570 -2.732 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 0.056 1.327 -4.626 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 C LIG 1 -1.028 1.903 -3.680 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -1.308 1.106 -2.586 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -0.598 0.414 -2.390 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.644 2.939 -3.909 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -1.949 1.708 -1.416 0.00 0.00 +0.157 C ATOM 17 C LIG 1 -2.446 0.623 -0.476 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 C LIG 1 -0.856 2.585 -0.761 0.00 0.00 +0.246 C ATOM 19 N LIG 1 -0.919 3.921 -1.172 0.00 0.00 -0.252 N ATOM 20 H LIG 1 -1.500 4.114 -1.996 0.00 0.00 +0.169 HD ATOM 21 O LIG 1 0.090 2.131 -0.108 0.00 0.00 -0.272 OA BRANCH 19 22 ATOM 22 N LIG 1 0.261 4.708 -1.040 0.00 0.00 -0.254 NA ATOM 23 H LIG 1 0.703 4.435 -0.157 0.00 0.00 +0.140 HD ATOM 24 H LIG 1 0.913 4.369 -1.761 0.00 0.00 +0.140 HD ENDBRANCH 19 22 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 -0.556 0.330 -5.603 0.00 0.00 +0.152 C BRANCH 25 26 ATOM 26 C LIG 1 -1.836 0.845 -6.205 0.00 0.00 +0.310 C ATOM 27 O LIG 1 -1.890 1.732 -7.043 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.890 0.182 -5.660 0.00 0.00 -0.461 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.218 0.606 -6.052 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -5.110 -0.638 -6.003 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.552 -1.053 -4.600 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -6.842 -0.361 -4.162 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.712 1.125 -3.845 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.125 1.977 -4.969 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -4.625 1.765 -5.137 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C LIG 1 2.724 -0.834 -1.676 0.00 0.00 +0.012 C ATOM 37 C LIG 1 2.741 -1.890 -2.783 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.454 -0.973 -0.839 0.00 0.00 +0.009 C ENDBRANCH 6 36 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 40 ATOM 39 C LIG 1 5.319 0.741 2.606 0.00 0.00 +0.234 C ATOM 40 N LIG 1 5.661 1.693 1.695 0.00 0.00 -0.302 N ATOM 41 H LIG 1 6.555 1.421 1.290 0.00 0.00 +0.150 HD ATOM 42 O LIG 1 6.187 -0.104 2.853 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 4.013 0.775 3.442 0.00 0.00 +0.159 C BRANCH 43 45 ATOM 44 C LIG 1 1.907 1.996 3.809 0.00 0.00 +0.234 C ATOM 45 N LIG 1 2.842 1.486 2.924 0.00 0.00 -0.302 N ATOM 46 H LIG 1 2.499 1.218 2.008 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 2.101 2.077 5.021 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 0.607 2.495 3.163 0.00 0.00 +0.159 C ATOM 49 C LIG 1 0.746 3.944 2.732 0.00 0.00 +0.038 C BRANCH 48 51 ATOM 50 C LIG 1 -1.620 1.712 3.817 0.00 0.00 +0.401 C ATOM 51 N LIG 1 -0.452 2.327 4.141 0.00 0.00 -0.270 N ATOM 52 H LIG 1 -0.184 2.288 5.118 0.00 0.00 +0.153 HD ATOM 53 O LIG 1 -2.027 1.535 2.680 0.00 0.00 -0.226 OA BRANCH 50 54 ATOM 54 O LIG 1 -2.227 1.284 4.947 0.00 0.00 -0.446 OA BRANCH 54 55 ATOM 55 C LIG 1 -3.385 0.465 4.732 0.00 0.00 +0.269 C BRANCH 55 59 ATOM 56 C LIG 1 -2.368 -3.597 3.613 0.00 0.00 +0.120 A ATOM 57 C LIG 1 -3.438 -2.942 3.004 0.00 0.00 +0.046 A ATOM 58 C LIG 1 -3.761 -1.628 3.368 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -3.016 -0.950 4.342 0.00 0.00 -0.010 A ATOM 60 C LIG 1 -1.946 -1.616 4.954 0.00 0.00 +0.010 A ATOM 61 C LIG 1 -1.619 -2.924 4.581 0.00 0.00 +0.046 A BRANCH 56 63 ATOM 62 C LIG 1 -2.837 -5.689 2.589 0.00 0.00 +0.277 C ATOM 63 O LIG 1 -1.952 -4.870 3.344 0.00 0.00 -0.495 OA ENDBRANCH 56 63 ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 48 51 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 64 ATOM 64 C LIG 1 3.608 -0.667 3.834 0.00 0.00 +0.043 C BRANCH 64 65 ATOM 65 C LIG 1 3.225 -1.502 2.612 0.00 0.00 +0.123 C BRANCH 65 66 ATOM 66 C LIG 1 2.712 -2.877 2.959 0.00 0.00 +0.307 C ATOM 67 O LIG 1 2.725 -3.400 4.062 0.00 0.00 -0.251 OA BRANCH 66 68 ATOM 68 O LIG 1 2.231 -3.446 1.822 0.00 0.00 -0.460 OA BRANCH 68 69 ATOM 69 C LIG 1 1.694 -4.761 1.980 0.00 0.00 +0.267 C BRANCH 69 70 ATOM 70 C LIG 1 1.249 -5.196 0.606 0.00 0.00 -0.010 A ATOM 71 C LIG 1 -0.016 -4.836 0.120 0.00 0.00 +0.007 A ATOM 72 C LIG 1 -0.406 -5.188 -1.174 0.00 0.00 +0.000 A ATOM 73 C LIG 1 0.473 -5.890 -2.000 0.00 0.00 +0.000 A ATOM 74 C LIG 1 1.737 -6.244 -1.530 0.00 0.00 +0.000 A ATOM 75 C LIG 1 2.126 -5.896 -0.236 0.00 0.00 +0.007 A ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 39 43 ENDBRANCH 1 40 BRANCH 1 76 ATOM 76 C LIG 1 5.494 3.646 0.183 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 C LIG 1 5.819 4.716 1.242 0.00 0.00 -0.015 C ATOM 78 C LIG 1 4.559 5.319 1.864 0.00 0.00 +0.007 C ATOM 79 C LIG 1 6.658 5.828 0.599 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 1 76 TORSDOF 30