REMARK Name = BDB051159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 0.395 0.161 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.808 0.214 -1.295 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.228 1.011 -1.770 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.404 -0.580 -1.549 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.416 0.432 0.610 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 3.092 -0.725 0.100 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.903 -1.460 0.712 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.158 1.669 0.077 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.435 1.993 0.875 0.00 0.00 +0.074 C ATOM 10 C LIG 1 5.159 3.195 0.266 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 5.912 0.320 -0.154 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.298 0.403 -0.954 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.408 0.825 1.025 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.729 0.404 2.134 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.771 -0.846 -0.132 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.474 -1.065 -1.469 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 9.561 0.310 -0.945 0.00 0.00 +0.004 C ATOM 18 C LIG 1 8.400 0.077 -1.899 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 0.167 -0.751 0.877 0.00 0.00 +0.025 C BRANCH 19 20 ATOM 20 C LIG 1 -1.343 -0.893 0.530 0.00 0.00 -0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -1.973 -2.186 1.145 0.00 0.00 -0.014 C ATOM 22 C LIG 1 -1.383 -3.461 0.528 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.877 -2.265 2.671 0.00 0.00 +0.007 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -2.121 0.390 0.929 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -3.577 0.397 0.528 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -4.586 0.386 1.493 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.932 0.394 1.113 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -6.318 0.415 -0.241 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -5.291 0.432 -1.198 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.943 0.425 -0.821 0.00 0.00 +0.004 A BRANCH 28 31 ATOM 31 C LIG 1 -7.809 0.422 -0.620 0.00 0.00 -0.013 C ATOM 32 C LIG 1 -8.493 -0.844 -0.060 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -8.066 0.443 -2.144 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -8.491 1.673 -0.025 0.00 0.00 +0.015 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15