REMARK Name = BDB022726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 -0.341 0.888 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.280 -0.274 0.554 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.706 -0.128 1.534 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.318 -0.054 2.875 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.030 -0.125 3.225 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.005 -0.271 2.237 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.089 -0.047 1.261 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.690 0.003 2.073 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.708 -0.117 0.026 0.00 0.00 +0.248 C ATOM 10 O LIG 1 2.172 -0.290 -1.061 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.191 0.012 0.068 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.958 -0.778 -0.793 0.00 0.00 +0.015 A ATOM 13 C LIG 1 6.355 -0.688 -0.779 0.00 0.00 +0.024 A ATOM 14 C LIG 1 7.000 0.202 0.083 0.00 0.00 +0.034 A ATOM 15 C LIG 1 6.224 1.009 0.927 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.827 0.919 0.921 0.00 0.00 +0.015 A BRANCH 14 17 ATOM 17 N LIG 1 8.402 0.356 0.157 0.00 0.00 -0.282 N ATOM 18 H LIG 1 8.729 1.052 0.811 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 9.357 -0.341 -0.555 0.00 0.00 +0.241 C ATOM 20 O LIG 1 9.169 -1.229 -1.375 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 10.739 0.109 -0.213 0.00 0.00 +0.064 C ATOM 22 C LIG 1 11.803 -0.440 -0.823 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 13.226 -0.059 -0.536 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 13.975 0.513 -1.657 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 13.402 1.763 -2.146 0.00 0.00 +0.104 C ATOM 26 C LIG 1 14.188 -0.435 -2.748 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 N LIG 1 -2.575 -0.520 -0.169 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -2.339 0.119 -0.924 0.00 0.00 +0.155 HD BRANCH 27 32 ATOM 29 C LIG 1 -6.113 -2.973 1.539 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -5.880 -1.844 0.779 0.00 0.00 +0.168 A ATOM 31 N LIG 1 -4.516 -1.720 0.688 0.00 0.00 -0.183 N ATOM 32 C LIG 1 -3.941 -0.660 -0.038 0.00 0.00 +0.227 A ATOM 33 N LIG 1 -4.741 0.172 -0.653 0.00 0.00 -0.161 NA ATOM 34 C LIG 1 -6.096 -0.004 -0.507 0.00 0.00 +0.323 A ATOM 35 N LIG 1 -3.841 -2.709 1.313 0.00 0.00 -0.170 NA ATOM 36 N LIG 1 -6.690 -0.940 0.170 0.00 0.00 -0.175 NA ATOM 37 C LIG 1 -4.814 -3.461 1.832 0.00 0.00 +0.141 A BRANCH 29 39 ATOM 38 C LIG 1 -7.625 -3.497 3.464 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -7.437 -3.545 1.946 0.00 0.00 +0.018 C ATOM 40 C LIG 1 -7.623 -4.972 1.429 0.00 0.00 +0.012 C ENDBRANCH 29 39 BRANCH 34 41 ATOM 41 O LIG 1 -6.774 0.961 -1.173 0.00 0.00 -0.459 OA BRANCH 41 42 ATOM 42 C LIG 1 -8.218 0.943 -1.131 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -8.722 1.626 0.140 0.00 0.00 +0.060 C ATOM 44 C LIG 1 -8.425 3.126 0.127 0.00 0.00 +0.087 C ATOM 45 N LIG 1 -9.000 3.764 -1.065 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 -8.760 5.208 -1.034 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -8.434 3.181 -2.291 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -8.727 1.683 -2.368 0.00 0.00 +0.060 C ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 11