@MOLECULE 174595 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.5826 3.4545 -0.6528 O.2 1 noname -0.2569 2 C1 5.1616 3.4406 0.4667 C.2 1 noname 0.0949 3 O2 6.3952 3.9287 0.3800 O.3 1 noname -0.2172 4 C2 4.5770 2.9598 1.6781 C.2 1 noname 0.0306 5 C3 5.1040 2.8783 3.0425 C.2 1 noname 0.0579 6 C4 3.2426 2.4800 1.5006 C.2 1 noname 0.0284 7 O3 6.2830 3.2108 3.6736 O.3 1 noname -0.2666 8 C5 4.3478 2.3389 4.1284 C.2 1 noname -0.0055 9 C6 2.4538 1.9501 2.5466 C.2 1 noname -0.0242 10 C7 7.3978 3.8353 3.0363 C.3 1 noname 0.0423 11 C8 3.0394 1.8836 3.8532 C.2 1 noname -0.0002 12 C9 1.1034 1.5295 2.2627 C.2 1 noname 0.0302 13 N1 0.7616 1.0875 0.9884 N.2 1 noname -0.2034 14 C10 0.0584 1.5988 3.2407 C.2 1 noname -0.0094 15 C11 -0.5022 0.7317 0.6022 C.2 1 noname 0.0514 16 C12 -1.2516 1.2399 2.9007 C.2 1 noname -0.0134 17 N2 -0.7995 0.3503 -0.6790 N.2 1 noname -0.2299 18 C13 -1.5345 0.8053 1.5832 C.2 1 noname -0.0109 19 C14 -2.0725 0.0059 -1.0531 C.2 1 noname 0.0954 20 C15 -2.8373 0.4582 1.1751 C.2 1 noname 0.0567 21 N3 -3.0318 0.0646 -0.1009 N.2 1 noname -0.2366 22 N4 -2.4915 -0.3398 -2.3238 N.3 1 noname -0.0528 23 N5 -3.9613 0.5636 1.9284 N.3 1 noname -0.0852 24 C16 -2.0681 0.4653 -3.4663 C.3 1 noname 0.0380 25 C17 -3.5295 -1.3641 -2.4688 C.3 1 noname 0.0299 26 C18 -4.3956 -0.5611 2.7467 C.3 1 noname 0.0365 27 C19 -4.7727 1.7321 1.6604 C.3 1 noname 0.0284 28 C20 -3.2762 0.8225 -4.3992 C.3 1 noname 0.0625 29 C21 -0.9888 -0.2270 -4.3140 C.3 1 noname -0.0468 30 C22 -4.7521 -0.7834 -3.2518 C.3 1 noname 0.0600 31 C23 -5.9488 -0.6856 2.7696 C.3 1 noname 0.0625 32 C24 -3.9092 -0.5158 4.2043 C.3 1 noname -0.0469 33 C25 -6.1549 1.2387 1.1385 C.3 1 noname 0.0599 34 O4 -4.5466 0.5809 -3.7291 O.3 1 noname -0.3783 35 O5 -6.5774 -0.0881 1.5961 O.3 1 noname -0.3783 36 H1 6.7470 4.0678 1.2623 H 1 noname 0.2216 37 H2 2.7989 2.5207 0.5058 H 1 noname 0.0639 38 H3 4.7570 2.2765 5.1368 H 1 noname 0.0650 39 H4 8.0816 4.2183 3.7937 H 1 noname 0.0535 40 H5 7.9162 3.1056 2.4143 H 1 noname 0.0535 41 H6 7.0464 4.6585 2.4143 H 1 noname 0.0535 42 H7 2.4614 1.4665 4.6779 H 1 noname 0.0630 43 H8 0.2632 1.9296 4.2589 H 1 noname 0.0645 44 H9 -2.0402 1.2980 3.6510 H 1 noname 0.0632 45 H10 -1.6438 1.3414 -2.9758 H 1 noname 0.0493 46 H11 -3.0828 -2.1464 -3.0825 H 1 noname 0.0459 47 H12 -3.8603 -1.5891 -1.4549 H 1 noname 0.0459 48 H13 -3.8995 -1.3810 2.2273 H 1 noname 0.0492 49 H14 -4.9236 2.2189 2.6239 H 1 noname 0.0459 50 H15 -4.2715 2.2656 0.8528 H 1 noname 0.0459 51 H16 -3.2502 1.8973 -4.5789 H 1 noname 0.0582 52 H17 -3.2626 0.1289 -5.2400 H 1 noname 0.0582 53 H18 -0.2566 -0.6966 -3.6571 H 1 noname 0.0247 54 H19 -1.4526 -0.9868 -4.9430 H 1 noname 0.0247 55 H20 -0.4917 0.5115 -4.9430 H 1 noname 0.0247 56 H21 -4.8648 -1.3771 -4.1589 H 1 noname 0.0580 57 H22 -5.5787 -0.7050 -2.5455 H 1 noname 0.0580 58 H23 -6.1900 -1.7466 2.7062 H 1 noname 0.0582 59 H24 -6.3091 -0.0941 3.6113 H 1 noname 0.0582 60 H25 -3.7847 -1.5323 4.5776 H 1 noname 0.0247 61 H26 -2.9548 0.0085 4.2528 H 1 noname 0.0247 62 H27 -4.6433 0.0085 4.8162 H 1 noname 0.0247 63 H28 -6.9031 1.9141 1.5533 H 1 noname 0.0580 64 H29 -6.0585 1.1294 0.0582 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 14 43 1 48 16 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1