REMARK Name = BDB010694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.708 -0.230 0.528 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.531 -0.432 -0.176 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.321 -1.147 0.647 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.364 -1.199 1.855 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.094 -1.796 2.965 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.272 -2.381 2.775 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.009 -2.414 1.641 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.562 -1.776 0.538 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.581 -0.598 1.778 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.821 -2.019 -0.194 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.725 -0.609 -0.797 0.00 0.00 +0.090 C ATOM 12 N LIG 1 2.823 0.314 -0.034 0.00 0.00 -0.295 N ATOM 13 C LIG 1 3.527 1.296 0.838 0.00 0.00 +0.127 C ATOM 14 C LIG 1 4.861 0.774 1.383 0.00 0.00 +0.127 C ATOM 15 N LIG 1 5.774 0.366 0.309 0.00 0.00 -0.296 N ATOM 16 C LIG 1 7.137 0.413 0.538 0.00 0.00 +0.241 C ATOM 17 O LIG 1 7.622 0.733 1.627 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.147 -0.009 -0.963 0.00 0.00 +0.130 C BRANCH 16 19 ATOM 19 C LIG 1 8.070 0.045 -0.621 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 O LIG 1 9.428 0.341 -0.324 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 9.469 0.443 0.650 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -1.874 -3.091 3.926 0.00 0.00 +0.220 A ATOM 23 N LIG 1 -3.055 -3.710 3.762 0.00 0.00 -0.269 N ATOM 24 H LIG 1 -3.600 -3.757 2.919 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.371 -4.265 4.938 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.378 -4.914 5.175 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.372 -3.981 5.835 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.401 -3.202 5.125 0.00 0.00 -0.051 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 N LIG 1 -2.319 -1.814 -0.620 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.222 -1.006 -1.214 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.675 -2.372 -0.585 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.047 -2.749 -2.020 0.00 0.00 +0.028 C BRANCH 31 33 ATOM 33 C LIG 1 -4.669 -1.392 0.052 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.049 -0.056 -0.648 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -6.442 -0.199 0.000 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -6.190 -1.720 0.045 0.00 0.00 +0.005 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 8 29 BRANCH 2 37 ATOM 37 C LIG 1 0.297 -0.005 -1.542 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.226 1.438 -1.750 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.751 2.514 -1.253 0.00 0.00 +0.005 C ATOM 40 C LIG 1 0.244 3.925 -1.544 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.143 4.155 -0.935 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.650 5.558 -1.262 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.130 3.093 -1.429 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.625 1.673 -1.166 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9