REMARK Name = BDB022671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 -1.248 3.099 0.00 0.00 +0.139 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.400 -2.139 1.955 0.00 0.00 -0.029 A ATOM 3 C LIG 1 0.443 -1.633 0.947 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.859 -2.436 -0.118 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.421 -3.764 -0.172 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.413 -4.282 0.822 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.818 -3.475 1.883 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 1.716 -2.001 -1.151 0.00 0.00 -0.285 N ATOM 9 H LIG 1 1.937 -2.698 -1.851 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.285 -0.747 -1.309 0.00 0.00 +0.222 C ATOM 11 O LIG 1 2.088 0.234 -0.599 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 3.217 -0.679 -2.519 0.00 0.00 +0.094 C ATOM 13 C LIG 1 4.481 -1.501 -2.284 0.00 0.00 +0.120 C ATOM 14 N LIG 1 5.447 -0.568 -1.728 0.00 0.00 -0.297 N ATOM 15 C LIG 1 6.666 -1.012 -1.277 0.00 0.00 +0.239 C ATOM 16 O LIG 1 7.040 -2.177 -1.384 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 4.969 0.806 -1.818 0.00 0.00 +0.109 C ATOM 18 C LIG 1 3.774 0.728 -2.761 0.00 0.00 +0.033 C BRANCH 15 19 ATOM 19 C LIG 1 7.586 -0.011 -0.687 0.00 0.00 +0.064 C ATOM 20 C LIG 1 7.256 0.684 0.414 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 8.053 1.704 1.185 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 9.392 2.107 0.771 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 10.411 1.080 0.927 0.00 0.00 +0.104 C ATOM 24 C LIG 1 9.458 2.803 -0.505 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 -2.272 -1.156 3.208 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -2.684 -1.972 3.645 0.00 0.00 +0.149 HD BRANCH 25 30 ATOM 27 C LIG 1 -2.965 1.758 -0.351 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -3.616 0.764 0.353 0.00 0.00 +0.166 A ATOM 29 N LIG 1 -2.750 0.364 1.335 0.00 0.00 -0.183 N ATOM 30 C LIG 1 -3.105 -0.672 2.216 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -4.291 -1.207 2.093 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 -5.131 -0.765 1.093 0.00 0.00 +0.220 A ATOM 33 N LIG 1 -1.600 1.074 1.368 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -4.834 0.177 0.238 0.00 0.00 -0.195 NA ATOM 35 C LIG 1 -1.722 1.892 0.320 0.00 0.00 +0.141 A BRANCH 27 37 ATOM 36 C LIG 1 -2.673 2.145 -2.805 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.466 2.507 -1.548 0.00 0.00 +0.018 C ATOM 38 C LIG 1 -3.453 4.021 -1.323 0.00 0.00 +0.012 C ENDBRANCH 27 37 BRANCH 32 39 ATOM 39 N LIG 1 -6.340 -1.399 1.060 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -6.519 -1.919 1.910 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 -7.498 -0.884 0.349 0.00 0.00 +0.077 C ATOM 42 C LIG 1 -8.523 -2.012 0.162 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -9.951 -1.479 0.103 0.00 0.00 +0.161 C ATOM 44 O LIG 1 -9.967 -0.180 -0.475 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -9.347 0.804 0.357 0.00 0.00 +0.161 C ATOM 46 C LIG 1 -8.128 0.278 1.110 0.00 0.00 +0.050 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 11