REMARK Name = BDB026761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.005 -0.428 -0.697 0.00 0.00 -0.276 N ATOM 2 C LIG 1 0.017 0.329 0.576 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.550 1.791 0.406 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.910 1.731 -0.052 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.057 0.956 -1.238 0.00 0.00 +0.209 C ATOM 6 C LIG 1 1.144 -0.280 -1.511 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.380 -1.032 -2.459 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.226 0.249 1.458 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.168 -0.497 2.652 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.271 -0.587 3.506 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.450 0.075 3.182 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.811 -0.035 4.226 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.530 0.826 2.014 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.425 0.914 1.160 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.195 2.837 -0.414 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.909 2.551 -1.589 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.550 3.567 -2.307 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.476 4.885 -1.867 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.265 6.130 -2.752 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.760 5.198 -0.716 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.121 4.182 -0.001 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.725 -1.726 -0.836 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -0.329 -2.734 0.258 0.00 0.00 +0.325 C ATOM 24 O LIG 1 0.669 -2.694 0.963 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.171 -3.780 0.369 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -0.767 -4.343 1.062 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.245 -1.526 -0.987 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -4.371 -2.279 -2.119 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -2.869 -2.490 -2.006 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 3.540 0.554 -1.366 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 3.985 -0.444 -0.316 0.00 0.00 -0.043 A ATOM 32 C LIG 1 4.285 -0.022 0.988 0.00 0.00 +0.022 A ATOM 33 C LIG 1 4.658 -0.949 1.968 0.00 0.00 +0.052 A ATOM 34 C LIG 1 4.741 -2.307 1.645 0.00 0.00 +0.019 A ATOM 35 C LIG 1 4.449 -2.734 0.350 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.072 -1.808 -0.624 0.00 0.00 +0.004 A BRANCH 33 37 ATOM 37 C LIG 1 4.942 -0.509 3.302 0.00 0.00 +0.099 C ATOM 38 N LIG 1 5.164 -0.151 4.384 0.00 0.00 -0.191 NA ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10