REMARK Name = BDB053990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.191 0.215 -2.021 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -4.758 -0.631 -1.008 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.658 -1.215 0.010 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -5.122 -2.565 0.499 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -3.675 -2.489 0.906 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.836 -1.515 0.343 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.478 -1.476 0.713 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.958 -2.399 1.621 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -1.800 -3.370 2.163 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -3.148 -3.421 1.806 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.352 -0.490 -0.640 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -4.444 0.974 -2.634 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -7.301 1.304 -2.591 0.00 0.00 -0.022 C ATOM 14 C LIG 1 -6.633 0.163 -2.366 0.00 0.00 +0.063 C BRANCH 13 15 ATOM 15 C LIG 1 -8.755 1.362 -2.960 0.00 0.00 +0.027 C BRANCH 15 17 ATOM 16 C LIG 1 -9.660 1.395 -0.576 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -9.601 2.104 -1.923 0.00 0.00 +0.001 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -5.955 -0.297 1.207 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -6.606 -0.610 2.195 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.488 0.961 1.089 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -5.772 1.409 1.913 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.337 -2.460 2.057 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.247 -1.488 1.536 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 2.618 -1.743 2.156 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 3.612 -0.717 1.755 0.00 0.00 +0.086 A ATOM 26 C LIG 1 4.183 0.293 2.491 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.077 0.762 3.883 0.00 0.00 +0.088 C ATOM 28 O LIG 1 5.038 0.971 1.674 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 4.955 0.342 0.443 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.101 -0.672 0.470 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.701 0.747 -0.700 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.542 1.793 -0.671 0.00 0.00 -0.022 C BRANCH 32 33 ATOM 33 C LIG 1 7.338 2.247 -1.859 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 8.848 2.355 -1.605 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 9.646 1.047 -1.415 0.00 0.00 -0.017 C ATOM 36 C LIG 1 9.407 0.038 -2.537 0.00 0.00 +0.007 C ATOM 37 C LIG 1 9.428 0.396 -0.050 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 13