REMARK Name = BDB053531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.250 -0.182 0.484 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -0.083 -0.513 1.213 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.125 -1.098 2.568 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.521 -1.763 2.687 0.00 0.00 +0.043 C ATOM 5 C LIG 1 2.620 -1.050 1.937 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.366 -0.298 0.802 0.00 0.00 +0.097 A ATOM 7 N LIG 1 3.304 0.306 0.056 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 4.577 0.149 0.458 0.00 0.00 +0.220 A ATOM 9 N LIG 1 4.927 -0.574 1.536 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 3.949 -1.164 2.249 0.00 0.00 +0.120 A ATOM 11 C LIG 1 0.978 -0.132 0.415 0.00 0.00 +0.091 A ATOM 12 N LIG 1 0.428 0.382 -0.721 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.116 0.911 -1.875 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -0.926 0.350 -0.717 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -3.530 0.150 -0.062 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.046 0.295 -0.944 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.660 -0.370 0.884 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -2.965 -0.975 1.906 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -5.760 0.226 0.994 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -4.916 -0.107 -0.090 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.468 -0.657 -1.273 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -6.842 -0.952 -1.317 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.665 -0.680 -0.231 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.131 -0.084 0.907 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -5.184 2.521 1.850 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.322 1.043 2.193 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -4.640 -1.014 -2.491 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -3.915 -2.342 -2.329 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 5.521 0.796 -0.334 0.00 0.00 -0.284 N ATOM 30 H LIG 1 5.047 1.294 -1.071 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 6.914 0.915 -0.291 0.00 0.00 +0.034 A ATOM 32 C LIG 1 7.551 1.683 -1.280 0.00 0.00 +0.023 A ATOM 33 C LIG 1 8.941 1.841 -1.301 0.00 0.00 +0.002 A ATOM 34 C LIG 1 9.723 1.229 -0.328 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.114 0.462 0.660 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.722 0.307 0.675 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 6