@MOLECULE 174336 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.3793 3.9076 0.9019 O.2 1 noname -0.2585 2 C1 5.2219 3.4929 0.6763 C.2 1 noname 0.0875 3 O2 4.7130 3.5578 -0.5724 O.3 1 noname -0.2099 4 C2 4.4587 2.9649 1.7112 C.2 1 noname 0.0056 5 C3 5.5763 3.4697 -1.6964 C.3 1 noname 0.0457 6 C4 3.1366 2.4861 1.4773 C.2 1 noname 0.0205 7 C5 4.9772 2.8862 3.0421 C.2 1 noname 0.0035 8 C6 2.3508 1.9384 2.5590 C.2 1 noname -0.0106 9 C7 4.2403 2.3461 4.1422 C.2 1 noname -0.0339 10 C8 1.0162 1.5166 2.2746 C.2 1 noname 0.0304 11 C9 2.9234 1.8668 3.8882 C.2 1 noname -0.0086 12 N1 0.6816 1.0764 1.0077 N.2 1 noname -0.2024 13 C10 -0.0174 1.5958 3.2663 C.2 1 noname -0.0084 14 C11 -0.5738 0.7189 0.6280 C.2 1 noname 0.0516 15 C12 -1.3158 1.2159 2.9352 C.2 1 noname -0.0132 16 N2 -0.8741 0.3605 -0.6591 N.2 1 noname -0.2299 17 C13 -1.5929 0.7704 1.6163 C.2 1 noname -0.0100 18 C14 -2.1449 0.0143 -1.0404 C.2 1 noname 0.0954 19 C15 -2.8754 0.3947 1.1870 C.2 1 noname 0.0568 20 N3 -3.0915 0.0357 -0.0862 N.2 1 noname -0.2366 21 N4 -2.5972 -0.3222 -2.2897 N.3 1 noname -0.0528 22 N5 -3.9681 0.4768 1.9141 N.3 1 noname -0.0852 23 C16 -2.1898 0.4727 -3.4349 C.3 1 noname 0.0380 24 C17 -3.6239 -1.3565 -2.4237 C.3 1 noname 0.0299 25 C18 -4.3873 -0.6290 2.7203 C.3 1 noname 0.0365 26 C19 -4.7589 1.6332 1.6544 C.3 1 noname 0.0284 27 C20 -3.3967 0.8411 -4.3592 C.3 1 noname 0.0625 28 C21 -1.1467 -0.2484 -4.3041 C.3 1 noname -0.0468 29 C22 -4.8920 -0.7765 -3.1187 C.3 1 noname 0.0600 30 C23 -5.9536 -0.7415 2.7840 C.3 1 noname 0.0625 31 C24 -3.8295 -0.4686 4.1359 C.3 1 noname -0.0469 32 C25 -6.1212 1.1284 1.0692 C.3 1 noname 0.0599 33 O3 -4.7089 0.4944 -3.8186 O.3 1 noname -0.3783 34 O4 -6.6877 -0.0791 1.6956 O.3 1 noname -0.3783 35 H1 5.7584 2.4214 -1.9334 H 1 noname 0.0536 36 H2 5.1109 3.9600 -2.5514 H 1 noname 0.0536 37 H3 6.5225 3.9600 -1.4671 H 1 noname 0.0536 38 H4 2.7256 2.5388 0.4691 H 1 noname 0.0638 39 H5 5.9853 3.2567 3.2276 H 1 noname 0.0631 40 H6 4.6692 2.3011 5.1432 H 1 noname 0.0623 41 H7 2.3516 1.4437 4.7141 H 1 noname 0.0629 42 H8 0.1852 1.9469 4.2781 H 1 noname 0.0645 43 H9 -2.0985 1.2662 3.6921 H 1 noname 0.0632 44 H10 -1.7565 1.3435 -2.9430 H 1 noname 0.0493 45 H11 -3.1958 -2.1063 -3.0890 H 1 noname 0.0459 46 H12 -3.8995 -1.6262 -1.4042 H 1 noname 0.0459 47 H13 -3.9475 -1.4903 2.2176 H 1 noname 0.0492 48 H14 -4.9416 2.0918 2.6262 H 1 noname 0.0459 49 H15 -4.2277 2.1881 0.8811 H 1 noname 0.0459 50 H16 -3.4166 1.9281 -4.4379 H 1 noname 0.0582 51 H17 -3.3063 0.2312 -5.2581 H 1 noname 0.0582 52 H18 -0.4223 -0.7493 -3.6618 H 1 noname 0.0247 53 H19 -1.6452 -0.9857 -4.9333 H 1 noname 0.0247 54 H20 -0.6330 0.4784 -4.9333 H 1 noname 0.0247 55 H21 -5.1644 -1.4778 -3.9075 H 1 noname 0.0580 56 H22 -5.6037 -0.5439 -2.3266 H 1 noname 0.0580 57 H23 -6.1974 -1.7970 2.6638 H 1 noname 0.0582 58 H24 -6.2702 -0.2077 3.6801 H 1 noname 0.0582 59 H25 -3.6575 -1.4525 4.5723 H 1 noname 0.0247 60 H26 -2.8888 0.0805 4.0956 H 1 noname 0.0247 61 H27 -4.5448 0.0805 4.7482 H 1 noname 0.0247 62 H28 -6.8562 1.9057 1.2782 H 1 noname 0.0580 63 H29 -5.9246 0.8266 0.0405 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 11 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1