REMARK Name = BDB002972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.262 0.320 -2.425 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.972 0.714 -1.165 0.00 0.00 +0.101 A ATOM 3 S LIG 1 -2.127 1.563 0.071 0.00 0.00 -0.078 S ATOM 4 C LIG 1 -3.551 1.579 1.025 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -4.585 0.954 0.358 0.00 0.00 +0.085 A ATOM 6 N LIG 1 -4.233 0.446 -0.890 0.00 0.00 -0.242 NA BRANCH 5 7 ATOM 7 C LIG 1 -5.939 0.755 0.820 0.00 0.00 +0.086 A ATOM 8 C LIG 1 -6.480 1.569 1.959 0.00 0.00 +0.347 A ATOM 9 O LIG 1 -5.824 2.433 2.533 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -7.788 1.316 2.369 0.00 0.00 -0.422 OA ATOM 11 C LIG 1 -8.600 0.364 1.735 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -8.111 -0.377 0.670 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -8.947 -1.315 0.059 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -10.254 -1.494 0.524 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -10.728 -0.740 1.599 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.898 0.197 2.211 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -6.746 -0.150 0.232 0.00 0.00 +0.028 A ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 N LIG 1 -1.634 -2.132 -2.494 0.00 0.00 -0.258 NA ATOM 19 C LIG 1 -2.493 -1.161 -2.627 0.00 0.00 +0.109 C BRANCH 18 23 ATOM 20 C LIG 1 2.324 -1.289 -1.341 0.00 0.00 +0.059 A ATOM 21 C LIG 1 1.338 -1.515 -0.371 0.00 0.00 +0.017 A ATOM 22 C LIG 1 0.025 -1.799 -0.760 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -0.320 -1.847 -2.113 0.00 0.00 +0.064 A ATOM 24 C LIG 1 0.666 -1.644 -3.080 0.00 0.00 +0.028 A ATOM 25 C LIG 1 1.980 -1.359 -2.699 0.00 0.00 +0.017 A BRANCH 20 26 ATOM 26 C LIG 1 3.737 -0.979 -0.990 0.00 0.00 +0.339 C ATOM 27 O LIG 1 4.606 -0.771 -1.821 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 3.900 -0.953 0.356 0.00 0.00 -0.460 OA BRANCH 28 29 ATOM 29 C LIG 1 5.235 -0.659 0.812 0.00 0.00 +0.248 C BRANCH 29 30 ATOM 30 C LIG 1 5.453 0.859 0.881 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 N LIG 1 6.809 1.350 1.162 0.00 0.00 -0.300 NA BRANCH 31 33 ATOM 32 C LIG 1 8.040 -0.276 2.709 0.00 0.00 +0.020 C ATOM 33 C LIG 1 7.305 1.046 2.507 0.00 0.00 +0.081 C ENDBRANCH 31 33 BRANCH 31 34 ATOM 34 C LIG 1 7.740 1.111 0.057 0.00 0.00 +0.081 C ATOM 35 C LIG 1 8.990 1.981 0.143 0.00 0.00 +0.020 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 20 26 ENDBRANCH 18 23 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -2.817 1.055 -3.567 0.00 0.00 +0.078 C ATOM 37 N LIG 1 -3.230 1.627 -4.489 0.00 0.00 -0.195 NA ENDBRANCH 1 36 TORSDOF 12