REMARK Name = BDB009226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.535 1.810 0.593 0.00 0.00 -0.282 N ATOM 2 H LIG 1 0.325 1.917 -0.391 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.459 2.163 1.487 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.361 2.262 2.703 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 4.534 0.593 1.330 0.00 0.00 +0.031 A ATOM 6 C LIG 1 3.657 0.810 2.400 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.332 1.215 2.188 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.853 1.411 0.895 0.00 0.00 +0.034 A ATOM 9 C LIG 1 2.718 1.188 -0.180 0.00 0.00 +0.025 A ATOM 10 C LIG 1 4.041 0.781 0.037 0.00 0.00 +0.025 A BRANCH 5 11 ATOM 11 N LIG 1 5.840 0.152 1.597 0.00 0.00 -0.314 N ATOM 12 H LIG 1 6.183 0.414 2.515 0.00 0.00 +0.152 HD BRANCH 11 16 ATOM 13 C LIG 1 8.689 -1.980 -0.697 0.00 0.00 +0.120 A ATOM 14 C LIG 1 9.089 -1.103 0.307 0.00 0.00 +0.047 A ATOM 15 C LIG 1 8.129 -0.416 1.064 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.757 -0.593 0.838 0.00 0.00 +0.032 A ATOM 17 C LIG 1 6.371 -1.471 -0.178 0.00 0.00 +0.027 A ATOM 18 C LIG 1 7.326 -2.161 -0.934 0.00 0.00 +0.047 A BRANCH 13 20 ATOM 19 C LIG 1 10.912 -2.564 -1.298 0.00 0.00 +0.277 C ATOM 20 O LIG 1 9.514 -2.711 -1.506 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -1.770 2.482 0.857 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -2.275 1.716 -0.204 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -3.522 2.024 -0.773 0.00 0.00 -0.041 A ATOM 24 C LIG 1 -4.233 3.129 -0.281 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.738 3.880 0.787 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.513 3.551 1.364 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 -4.055 1.198 -1.923 0.00 0.00 +0.092 C BRANCH 27 28 ATOM 28 C LIG 1 -5.526 0.817 -1.785 0.00 0.00 +0.069 A ATOM 29 C LIG 1 -5.911 -0.355 -0.938 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -4.872 -1.147 -0.195 0.00 0.00 +0.037 C ATOM 31 C LIG 1 -5.463 -2.104 0.846 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -6.689 -2.826 0.300 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -7.770 -1.829 -0.119 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -7.221 -0.657 -0.884 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -8.208 0.178 -1.614 0.00 0.00 +0.268 A ATOM 36 O LIG 1 -9.411 -0.058 -1.572 0.00 0.00 -0.266 OA ATOM 37 N LIG 1 -7.694 1.223 -2.332 0.00 0.00 -0.243 N ATOM 38 H LIG 1 -8.352 1.803 -2.841 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 -6.379 1.552 -2.436 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 3 21 TORSDOF 7