@MOLECULE 102597438 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6939 -0.0060 -0.5339 O.3 1 noname -0.2025 2 O2 -1.0410 -1.7396 -4.8198 O.3 1 noname -0.2056 3 O3 3.1955 -2.6142 0.7507 O.3 1 noname -0.3883 4 O4 -3.3118 1.4743 -1.2007 O.2 1 noname -0.2587 5 O5 -2.0061 -3.0116 -6.2830 O.2 1 noname -0.2596 6 C1 -0.7418 -0.2487 -2.6546 C.3 1 noname 0.0471 7 C2 -0.2084 -1.2446 -3.7743 C.3 1 noname 0.0812 8 C3 -0.5224 -0.5830 -1.1042 C.3 1 noname 0.0956 9 C4 1.1612 -0.8349 -4.4695 C.3 1 noname -0.0044 10 C5 -2.1117 0.2076 -2.7101 C.2 1 noname 0.0542 11 C6 -0.3099 -1.9581 -0.5866 C.2 1 noname -0.0506 12 C7 2.4042 -0.8487 -3.6351 C.2 1 noname -0.0773 13 C8 -2.4631 0.5897 -1.4573 C.2 1 noname 0.0990 14 C9 0.8401 -2.5044 -0.0699 C.2 1 noname -0.0485 15 C10 2.1849 -1.8195 0.1206 C.3 1 noname 0.0784 16 C11 3.0290 -1.2783 -1.1141 C.3 1 noname -0.0047 17 C12 2.3100 -1.2803 -2.3639 C.2 1 noname -0.0798 18 C13 -2.9315 0.3470 -3.7617 C.2 1 noname -0.0311 19 C14 3.6616 -0.4298 -4.1944 C.3 1 noname -0.0438 20 C15 0.7757 -3.9218 0.2789 C.3 1 noname -0.0413 21 C16 -1.1714 -3.0284 -5.3463 C.2 1 noname 0.0967 22 C17 -0.5336 -4.2625 -4.9613 C.2 1 noname 0.0536 23 C18 -1.3176 -5.4907 -5.2092 C.3 1 noname -0.0341 24 C19 0.7000 -4.3437 -4.3750 C.2 1 noname -0.0270 25 C20 1.4574 -5.5152 -3.9334 C.3 1 noname -0.0462 26 H1 -0.1604 0.6594 -2.8195 H 1 noname 0.0411 27 H2 -0.1219 -2.1562 -3.2287 H 1 noname 0.0620 28 H3 0.2637 0.0390 -0.6777 H 1 noname 0.0662 29 H4 1.0346 0.1639 -4.8808 H 1 noname 0.0339 30 H5 1.3229 -1.5146 -5.3121 H 1 noname 0.0339 31 H6 -1.1407 -2.5192 -0.6541 H 1 noname 0.0603 32 H7 2.0231 -1.0189 0.8423 H 1 noname 0.0651 33 H8 3.3812 -0.2694 -0.8991 H 1 noname 0.0339 34 H9 3.9215 -1.8837 -1.2727 H 1 noname 0.0339 35 H10 1.5490 -1.7869 -2.2420 H 1 noname 0.0576 36 H11 -2.6441 0.1630 -4.6807 H 1 noname 0.0543 37 H12 -3.8520 0.6681 -3.6343 H 1 noname 0.0543 38 H13 4.0464 0.4186 -3.6285 H 1 noname 0.0276 39 H14 3.5172 -0.1373 -5.2345 H 1 noname 0.0276 40 H15 4.3740 -1.2533 -4.1441 H 1 noname 0.0276 41 H16 0.9820 -4.0441 1.3422 H 1 noname 0.0277 42 H17 -0.2195 -4.3062 0.0554 H 1 noname 0.0277 43 H18 1.5165 -4.4727 -0.3006 H 1 noname 0.0277 44 H19 2.8918 -2.8813 1.6433 H 1 noname 0.2109 45 H20 -2.2536 -5.4428 -4.6527 H 1 noname 0.0281 46 H21 -1.5322 -5.5759 -6.2745 H 1 noname 0.0281 47 H22 -0.7451 -6.3591 -4.8833 H 1 noname 0.0281 48 H23 1.2213 -3.5275 -4.2277 H 1 noname 0.0577 49 H24 1.6491 -5.4415 -2.8629 H 1 noname 0.0273 50 H25 0.8822 -6.4181 -4.1383 H 1 noname 0.0273 51 H26 2.4052 -5.5585 -4.4701 H 1 noname 0.0273 @BOND 1 1 8 1 2 1 13 1 3 7 2 1 4 2 21 1 5 15 3 1 6 3 44 1 7 4 13 2 8 5 21 2 9 6 7 1 10 6 8 1 11 6 10 1 12 6 26 1 13 7 9 1 14 7 27 1 15 8 11 1 16 8 28 1 17 9 12 1 18 9 29 1 19 9 30 1 20 10 13 1 21 10 18 2 22 11 14 2 23 11 31 1 24 12 17 2 25 12 19 1 26 14 15 1 27 14 20 1 28 15 16 1 29 15 32 1 30 16 17 1 31 16 33 1 32 16 34 1 33 17 35 1 34 18 36 1 35 18 37 1 36 19 38 1 37 19 39 1 38 19 40 1 39 20 41 1 40 20 42 1 41 20 43 1 42 21 22 1 43 22 23 1 44 22 24 2 45 23 45 1 46 23 46 1 47 23 47 1 48 24 25 1 49 24 48 1 50 25 49 1 51 25 50 1 52 25 51 1 @SUBSTRUCTURE 1 noname 1