REMARK Name = BDB022616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.750 -0.315 0.967 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.179 -1.143 1.141 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.018 -0.609 0.509 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.453 -1.936 0.601 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.693 -2.304 0.168 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.780 -3.663 0.395 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.519 -3.999 0.962 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.528 -1.370 -0.354 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.080 -0.140 -0.428 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.699 -2.949 1.086 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.831 0.268 -0.004 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.940 -4.565 0.101 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.563 -5.668 -0.890 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.521 -5.170 1.381 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.931 0.784 -0.957 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -5.859 0.413 -1.118 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.790 2.222 -0.807 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -5.117 2.655 0.622 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -6.576 2.391 1.004 0.00 0.00 +0.116 C ATOM 20 C LIG 1 -7.560 2.579 -0.155 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.994 3.487 -1.241 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -5.690 2.940 -1.830 0.00 0.00 +0.022 C BRANCH 19 23 ATOM 23 O LIG 1 -6.938 3.282 2.060 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -6.365 3.079 2.819 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.025 0.838 0.488 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 3.709 0.588 1.254 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.485 0.523 0.585 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.295 0.935 1.212 0.00 0.00 -0.029 A ATOM 29 C LIG 1 1.345 1.403 2.532 0.00 0.00 +0.005 A ATOM 30 C LIG 1 2.561 1.474 3.206 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.736 1.071 2.569 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 5.160 -0.345 -0.570 0.00 0.00 +0.222 C ATOM 33 N LIG 1 4.942 0.199 0.687 0.00 0.00 -0.285 N ATOM 34 H LIG 1 5.746 0.290 1.296 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 4.300 -0.617 -1.399 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 9.579 1.207 -2.188 0.00 0.00 +0.239 C ATOM 37 N LIG 1 8.541 0.386 -1.820 0.00 0.00 -0.297 N ATOM 38 C LIG 1 7.405 0.714 -0.971 0.00 0.00 +0.120 C ATOM 39 C LIG 1 6.633 -0.596 -0.836 0.00 0.00 +0.094 C ATOM 40 C LIG 1 6.924 -1.286 -2.170 0.00 0.00 +0.033 C ATOM 41 C LIG 1 8.376 -0.918 -2.437 0.00 0.00 +0.109 C ATOM 42 O LIG 1 10.439 0.900 -3.008 0.00 0.00 -0.271 OA BRANCH 36 44 ATOM 43 C LIG 1 9.961 2.722 -0.294 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.613 2.554 -1.576 0.00 0.00 +0.060 C ENDBRANCH 36 44 ENDBRANCH 32 39 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10