REMARK Name = BDB044565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -0.423 -0.953 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.780 -0.332 -2.084 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.288 0.268 -3.247 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.009 0.804 -3.314 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.810 0.749 -2.179 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.088 1.329 -2.323 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.488 1.886 -3.479 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.627 1.856 -4.497 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.389 1.352 -4.465 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.327 0.123 -1.002 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.600 -1.464 1.162 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.499 -1.028 0.152 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.951 1.369 -1.199 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.506 1.868 -0.440 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 4.292 1.531 -1.297 0.00 0.00 +0.164 A ATOM 16 S LIG 1 5.131 2.389 -0.050 0.00 0.00 -0.057 S ATOM 17 C LIG 1 6.618 2.127 -0.857 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.391 1.387 -1.998 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.077 1.039 -2.229 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.904 2.659 -0.322 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 8.765 1.509 0.180 0.00 0.00 +0.222 C ATOM 22 N LIG 1 8.369 1.045 1.425 0.00 0.00 -0.285 N ATOM 23 H LIG 1 7.537 1.467 1.822 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 9.696 1.084 -0.496 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.948 0.002 2.178 0.00 0.00 +0.036 A ATOM 26 C LIG 1 8.335 -0.323 3.393 0.00 0.00 +0.061 A ATOM 27 C LIG 1 8.856 -1.342 4.186 0.00 0.00 +0.125 A ATOM 28 F LIG 1 8.257 -1.641 5.347 0.00 0.00 -0.205 F ATOM 29 C LIG 1 9.983 -2.052 3.796 0.00 0.00 +0.038 A ATOM 30 C LIG 1 10.600 -1.734 2.590 0.00 0.00 +0.005 A ATOM 31 C LIG 1 10.084 -0.711 1.785 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.028 -0.887 -1.967 0.00 0.00 -0.487 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.996 -0.563 -2.968 0.00 0.00 +0.244 C BRANCH 33 34 ATOM 34 C LIG 1 -5.379 -1.092 -2.537 0.00 0.00 +0.125 C BRANCH 34 35 ATOM 35 N LIG 1 -6.116 -0.212 -1.604 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -7.489 -0.690 -1.379 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -7.677 -1.442 -0.061 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -7.316 -0.570 1.156 0.00 0.00 -0.006 C ATOM 39 C LIG 1 -6.278 0.502 0.771 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -5.369 0.013 -0.354 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 -8.540 0.106 1.809 0.00 0.00 +0.031 C BRANCH 41 42 ATOM 42 C LIG 1 -9.506 -0.858 2.494 0.00 0.00 +0.156 C BRANCH 42 43 ATOM 43 O LIG 1 -8.849 -1.603 3.509 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -8.466 -0.968 4.138 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13