REMARK Name = BDB023682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.136 -3.433 0.324 0.00 0.00 +0.109 C ATOM 2 N LIG 1 1.227 -2.967 -0.378 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.967 -2.272 -1.090 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 2.244 -2.568 0.601 0.00 0.00 +0.134 C ATOM 5 C LIG 1 3.571 -3.248 0.275 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.621 -3.223 1.872 0.00 0.00 +0.265 C ATOM 7 O LIG 1 2.176 -3.346 2.956 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.317 -3.623 1.605 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -1.475 -1.202 -0.985 0.00 0.00 +0.237 C ATOM 10 N LIG 1 -1.913 -2.295 -0.256 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -1.226 -3.586 -0.361 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -2.143 -4.592 0.335 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -2.938 -3.746 1.329 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.067 -2.392 0.627 0.00 0.00 +0.140 C ATOM 15 O LIG 1 -0.453 -1.322 -1.675 0.00 0.00 -0.274 OA BRANCH 9 19 ATOM 16 C LIG 1 -0.534 2.217 -3.583 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -1.360 1.159 -2.896 0.00 0.00 +0.213 C ATOM 18 N LIG 1 -1.474 1.280 -1.502 0.00 0.00 -0.290 N ATOM 19 C LIG 1 -2.165 0.187 -0.780 0.00 0.00 +0.162 C ATOM 20 C LIG 1 -3.674 0.329 -1.020 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -4.146 1.721 -0.560 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -3.296 2.862 -1.133 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -1.796 2.598 -0.963 0.00 0.00 +0.108 C ATOM 24 O LIG 1 -1.892 0.261 -3.547 0.00 0.00 -0.276 OA ENDBRANCH 9 19 BRANCH 13 25 ATOM 25 O LIG 1 -2.278 -3.613 2.582 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.308 -3.600 2.435 0.00 0.00 +0.210 HD ENDBRANCH 13 25 ENDBRANCH 1 11 BRANCH 4 27 ATOM 27 C LIG 1 2.357 -1.044 0.653 0.00 0.00 -0.016 A ATOM 28 C LIG 1 2.152 -0.309 1.832 0.00 0.00 +0.007 A ATOM 29 C LIG 1 2.267 1.087 1.844 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.591 1.791 0.680 0.00 0.00 -0.010 A ATOM 31 C LIG 1 2.797 1.071 -0.500 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.684 -0.324 -0.512 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 2.737 3.247 0.714 0.00 0.00 +0.042 A ATOM 34 C LIG 1 3.539 4.051 1.515 0.00 0.00 +0.053 A ATOM 35 C LIG 1 4.507 3.605 2.554 0.00 0.00 +0.067 C ATOM 36 N LIG 1 3.408 5.416 1.296 0.00 0.00 -0.252 NA ATOM 37 C LIG 1 2.533 5.629 0.341 0.00 0.00 +0.156 A ATOM 38 S LIG 1 1.809 4.239 -0.343 0.00 0.00 -0.075 S ENDBRANCH 30 33 ENDBRANCH 4 27 TORSDOF 5