REMARK Name = BDB024997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.526 0.266 2.522 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.816 0.591 1.352 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.545 1.213 0.228 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.161 0.145 -0.685 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.680 2.215 -0.530 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.442 1.542 -1.076 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.743 0.740 -0.015 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.380 0.406 -0.197 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.552 0.731 -1.240 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.621 0.195 -0.970 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.588 -0.465 0.246 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.697 -0.344 0.747 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.323 -0.806 1.902 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.679 -0.483 2.075 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.413 0.281 1.151 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.060 -0.169 3.569 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.676 -1.161 0.931 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.829 -0.234 1.364 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.214 -0.776 1.015 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.402 -2.248 1.397 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.211 -3.148 1.023 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.144 -2.427 0.200 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.670 -2.751 0.743 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.792 -3.132 -0.409 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.730 -2.706 1.570 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -7.477 -3.033 1.024 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.643 0.191 3.555 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.870 0.500 2.394 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.813 0.331 -1.878 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -1.589 -0.494 -3.150 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.043 1.817 -2.198 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -3.422 2.090 -2.567 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -3.822 1.955 -3.847 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -5.123 2.264 -3.803 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -5.548 2.591 -2.504 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -7.110 3.030 -2.032 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -4.426 2.475 -1.723 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7