REMARK Name = BDB045235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.316 1.557 0.530 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.278 0.455 -0.111 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.287 2.321 1.278 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.049 0.988 0.387 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.501 2.280 0.040 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.576 3.318 -0.130 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.210 3.076 0.029 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.767 1.793 0.348 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.682 0.754 0.555 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.860 2.423 -0.102 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.351 3.702 -0.478 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.021 0.033 0.543 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.616 -1.303 0.834 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.853 -2.201 0.851 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.253 -2.700 -0.540 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.521 -0.867 -1.368 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.362 -1.676 -1.522 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.197 -0.005 -1.439 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.614 0.624 -2.577 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.224 -1.530 -1.544 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.676 0.173 0.252 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.847 -0.333 1.687 0.00 0.00 +0.050 C ATOM 23 C LIG 1 -3.261 -0.835 1.957 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -3.068 -1.758 3.168 0.00 0.00 +0.112 C ATOM 25 N LIG 1 -1.629 -2.086 3.255 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 -1.242 -1.553 4.037 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.024 -1.565 2.018 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 O LIG 1 -4.120 0.269 2.219 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.509 -0.062 2.176 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 -6.005 -0.211 0.758 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -5.636 0.716 -0.230 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -6.087 0.591 -1.547 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -6.932 -0.468 -1.879 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -7.321 -1.388 -0.902 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.863 -1.260 0.410 0.00 0.00 +0.006 A BRANCH 32 36 ATOM 36 O LIG 1 -5.630 1.555 -2.402 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -6.091 1.495 -3.745 0.00 0.00 +0.277 C ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14