REMARK Name = BDB026592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.165 1.744 -0.135 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -3.726 2.595 -0.484 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -4.346 0.733 -1.048 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -5.128 -0.206 -0.894 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.399 0.823 -2.254 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 -3.087 2.160 -2.630 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.720 2.515 -2.424 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 -1.497 3.935 -2.945 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 -0.165 4.398 -2.729 0.00 0.00 -0.375 OA BRANCH 9 10 ATOM 10 C LIG 1 0.769 3.947 -3.713 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 C LIG 1 2.138 4.601 -3.466 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 O LIG 1 2.675 4.387 -2.155 0.00 0.00 -0.374 OA BRANCH 12 13 ATOM 13 C LIG 1 3.023 3.046 -1.824 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LIG 1 4.367 2.619 -2.423 0.00 0.00 +0.257 C BRANCH 14 15 ATOM 15 O LIG 1 4.679 1.319 -1.917 0.00 0.00 -0.488 OA BRANCH 15 16 ATOM 16 C LIG 1 5.875 0.784 -2.288 0.00 0.00 +0.139 A ATOM 17 C LIG 1 6.726 1.227 -3.292 0.00 0.00 +0.156 A ATOM 18 N LIG 1 7.906 0.637 -3.610 0.00 0.00 -0.253 NA ATOM 19 C LIG 1 8.271 -0.469 -2.907 0.00 0.00 +0.079 A ATOM 20 C LIG 1 7.471 -0.983 -1.888 0.00 0.00 +0.030 A ATOM 21 C LIG 1 6.263 -0.352 -1.588 0.00 0.00 +0.049 A BRANCH 19 22 ATOM 22 C LIG 1 9.617 -1.071 -3.251 0.00 0.00 +0.284 C BRANCH 22 23 ATOM 23 O LIG 1 9.703 -2.468 -2.941 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 10.514 -2.849 -1.904 0.00 0.00 +0.123 A ATOM 25 C LIG 1 10.874 -2.030 -0.821 0.00 0.00 +0.077 A ATOM 26 C LIG 1 11.682 -2.583 0.184 0.00 0.00 +0.115 A ATOM 27 C LIG 1 12.085 -3.902 0.076 0.00 0.00 +0.157 A ATOM 28 O LIG 1 12.847 -4.193 1.166 0.00 0.00 -0.424 OA ATOM 29 C LIG 1 12.860 -3.028 1.891 0.00 0.00 +0.291 A ATOM 30 C LIG 1 11.745 -4.752 -0.968 0.00 0.00 +0.052 A ATOM 31 N LIG 1 12.182 -2.041 1.339 0.00 0.00 -0.195 NA ATOM 32 C LIG 1 10.938 -4.186 -1.962 0.00 0.00 +0.049 A BRANCH 29 33 ATOM 33 N LIG 1 13.530 -3.035 3.068 0.00 0.00 -0.283 N ATOM 34 C LIG 1 14.643 -3.980 3.242 0.00 0.00 +0.124 C ATOM 35 C LIG 1 15.960 -3.372 2.704 0.00 0.00 +0.100 C ATOM 36 N LIG 1 16.286 -2.060 3.301 0.00 0.00 -0.313 NA ATOM 37 H LIG 1 17.089 -1.664 2.812 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 15.136 -1.142 3.151 0.00 0.00 +0.100 C ATOM 39 C LIG 1 13.805 -1.727 3.684 0.00 0.00 +0.124 C ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 -4.994 1.883 1.066 0.00 0.00 +0.164 C BRANCH 40 43 ATOM 41 C LIG 1 -7.870 2.712 1.629 0.00 0.00 +0.164 C ATOM 42 N LIG 1 -6.753 3.644 1.469 0.00 0.00 -0.286 N ATOM 43 C LIG 1 -5.461 3.362 1.090 0.00 0.00 +0.237 C ATOM 44 O LIG 1 -4.668 4.266 0.800 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 -7.154 5.001 1.787 0.00 0.00 +0.140 C ATOM 46 C LIG 1 -8.350 4.821 2.717 0.00 0.00 +0.134 C ATOM 47 C LIG 1 -9.024 3.553 2.206 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 -9.044 0.952 0.389 0.00 0.00 -0.310 N ATOM 49 H LIG 1 -9.088 0.448 1.272 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -8.339 2.132 0.279 0.00 0.00 +0.234 C ATOM 51 O LIG 1 -8.153 2.692 -0.800 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -9.601 0.328 -0.792 0.00 0.00 +0.139 C BRANCH 52 56 ATOM 53 C LIG 1 -11.372 -3.580 -0.120 0.00 0.00 -0.010 A ATOM 54 C LIG 1 -11.687 -2.503 0.720 0.00 0.00 +0.009 A ATOM 55 C LIG 1 -11.117 -1.240 0.519 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -10.194 -1.029 -0.518 0.00 0.00 -0.030 A ATOM 57 C LIG 1 -9.877 -2.104 -1.355 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -10.463 -3.358 -1.165 0.00 0.00 +0.009 A BRANCH 53 61 ATOM 59 C LIG 1 -10.008 -6.544 -0.207 0.00 0.00 +0.067 C ATOM 60 C LIG 1 -11.444 -6.182 -0.021 0.00 0.00 +0.053 A ATOM 61 C LIG 1 -11.994 -4.903 0.046 0.00 0.00 +0.042 A ATOM 62 S LIG 1 -13.695 -5.039 0.301 0.00 0.00 -0.075 S ATOM 63 C LIG 1 -13.565 -6.742 0.236 0.00 0.00 +0.156 A ATOM 64 N LIG 1 -12.354 -7.227 0.094 0.00 0.00 -0.252 NA ENDBRANCH 53 61 ENDBRANCH 52 56 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 65 ATOM 65 O LIG 1 -7.910 4.600 4.056 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 -8.677 4.722 4.643 0.00 0.00 +0.210 HD ENDBRANCH 46 65 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 -4.210 1.469 2.360 0.00 0.00 -0.011 C ATOM 68 C LIG 1 -2.914 2.290 2.545 0.00 0.00 +0.013 C ATOM 69 C LIG 1 -5.073 1.648 3.623 0.00 0.00 +0.013 C ATOM 70 C LIG 1 -3.815 -0.023 2.276 0.00 0.00 +0.013 C ENDBRANCH 40 67 ENDBRANCH 1 40 TORSDOF 24