REMARK Name = BDB026987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.313 0.794 -0.127 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.143 1.381 -1.201 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.050 0.797 0.508 0.00 0.00 -0.013 A ATOM 4 C LIG 1 3.355 0.248 1.599 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.954 0.194 1.540 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.221 0.664 0.450 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.171 0.450 0.734 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.226 -0.146 1.983 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.932 1.217 -0.635 0.00 0.00 +0.011 A ATOM 10 N LIG 1 1.052 -0.288 2.456 0.00 0.00 -0.360 N ATOM 11 H LIG 1 1.303 -0.685 3.352 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.333 1.276 -0.594 0.00 0.00 +0.009 A BRANCH 3 16 ATOM 13 N LIG 1 7.610 0.900 -0.085 0.00 0.00 -0.269 N ATOM 14 N LIG 1 7.679 0.989 1.258 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 6.398 0.970 1.635 0.00 0.00 +0.142 A ATOM 16 C LIG 1 5.502 0.868 0.543 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.332 0.825 -0.558 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 8.832 0.915 -0.870 0.00 0.00 +0.171 C BRANCH 18 19 ATOM 19 C LIG 1 9.383 -0.489 -1.078 0.00 0.00 +0.182 C BRANCH 19 21 ATOM 20 C LIG 1 9.091 -2.477 -2.317 0.00 0.00 +0.194 C ATOM 21 O LIG 1 8.660 -1.134 -2.132 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 16 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -2.747 0.404 0.334 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -3.282 1.350 1.400 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.151 2.744 1.284 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.658 3.591 2.271 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.313 3.059 3.380 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.469 1.680 3.500 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.963 0.831 2.515 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.687 0.398 -0.820 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -3.448 1.219 -1.385 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.553 -0.795 -1.667 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -4.277 -2.038 -1.117 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 -5.783 -1.974 -1.235 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -6.449 -2.701 -2.232 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.841 -2.642 -2.343 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -8.583 -1.852 -1.461 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -7.927 -1.121 -0.467 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -6.536 -1.183 -0.356 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 -10.011 -1.791 -1.576 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -11.167 -1.746 -1.669 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12