REMARK Name = BDB025112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.750 -2.123 -1.439 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.361 -2.349 -1.445 0.00 0.00 -0.234 N ATOM 3 C LIG 1 3.973 -3.747 -1.714 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.284 -4.644 -0.505 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.521 -3.897 -2.161 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.597 -3.266 -1.142 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.990 -1.832 -0.927 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.002 -0.895 -0.541 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.324 -1.113 -0.278 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.844 0.056 0.043 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.124 1.047 -0.030 0.00 0.00 -0.323 N ATOM 12 C LIG 1 1.315 0.449 -0.396 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.603 0.922 -0.633 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.583 -0.017 -0.994 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.328 -1.394 -1.103 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.561 -2.920 -1.911 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.096 2.467 0.241 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.692 2.963 1.466 0.00 0.00 +0.039 C ATOM 19 C LIG 1 0.394 4.437 1.785 0.00 0.00 +0.100 C ATOM 20 C LIG 1 0.630 5.309 0.542 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.147 4.822 -0.681 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.138 3.354 -0.991 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.000 4.662 2.349 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.687 5.660 2.209 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.448 3.644 3.106 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.303 3.969 3.462 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.568 -0.805 -0.748 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.152 -0.989 -0.802 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.271 0.322 0.430 0.00 0.00 +0.234 C BRANCH 29 30 ATOM 30 O LIG 1 -2.975 -0.917 0.462 0.00 0.00 -0.369 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.330 -0.800 0.895 0.00 0.00 +0.119 C ATOM 32 C LIG 1 -4.780 -2.192 1.350 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -6.253 -2.216 1.744 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -7.139 -1.702 0.613 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.702 -0.317 0.145 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -5.226 -0.290 -0.240 0.00 0.00 +0.031 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7