@MOLECULE 174324 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 5.7080 3.4599 0.3521 S 1 noname -0.0313 2 O1 6.4991 2.0866 0.4795 O.2 1 noname -0.1967 3 O2 6.5933 4.6388 0.9475 O.2 1 noname -0.1967 4 C1 4.2223 3.3534 1.2321 C.2 1 noname 0.0212 5 C2 5.3558 3.7908 -1.3818 C.3 1 noname 0.0505 6 C3 3.6947 2.0905 1.6307 C.2 1 noname 0.0375 7 C4 3.4875 4.5300 1.5812 C.2 1 noname 0.0207 8 C5 2.4534 2.0112 2.3658 C.2 1 noname -0.0057 9 C6 2.2596 4.5016 2.3135 C.2 1 noname -0.0290 10 C7 1.9500 0.7165 2.6983 C.2 1 noname 0.0304 11 C8 1.7510 3.2313 2.7086 C.2 1 noname -0.0001 12 N1 2.8197 -0.3433 2.8739 N.2 1 noname -0.2021 13 C9 0.5405 0.4681 2.7967 C.2 1 noname -0.0082 14 C10 2.4292 -1.6208 3.1261 C.2 1 noname 0.0516 15 C11 0.0893 -0.8189 3.0794 C.2 1 noname -0.0132 16 N2 3.3232 -2.6539 3.2181 N.2 1 noname -0.2299 17 C12 1.0351 -1.8631 3.2512 C.2 1 noname -0.0098 18 C13 2.9231 -3.9433 3.4586 C.2 1 noname 0.0954 19 C14 0.6704 -3.1936 3.5108 C.2 1 noname 0.0568 20 N3 1.6034 -4.1509 3.6078 N.2 1 noname -0.2365 21 N4 3.6940 -5.0741 3.5339 N.3 1 noname -0.0528 22 N5 -0.5651 -3.6421 3.5531 N.3 1 noname -0.0852 23 C15 4.7246 -5.3036 2.5367 C.3 1 noname 0.0380 24 C16 3.3444 -6.1144 4.5021 C.3 1 noname 0.0299 25 C17 -1.2884 -3.6591 4.7879 C.3 1 noname 0.0365 26 C18 -0.9991 -4.2770 2.3536 C.3 1 noname 0.0284 27 C19 4.6868 -6.7613 1.9709 C.3 1 noname 0.0625 28 C20 6.1376 -5.0611 3.0920 C.3 1 noname -0.0468 29 C21 3.0573 -7.4610 3.7729 C.3 1 noname 0.0600 30 C22 -2.2506 -4.8983 4.8814 C.3 1 noname 0.0625 31 C23 -2.1023 -2.3703 4.9201 C.3 1 noname -0.0469 32 C24 -1.2685 -5.7786 2.7076 C.3 1 noname 0.0599 33 O3 3.5322 -7.5510 2.3926 O.3 1 noname -0.3783 34 O4 -1.9217 -6.0316 4.0039 O.3 1 noname -0.3783 35 H1 5.2471 2.8475 -1.9170 H 1 noname 0.0430 36 H2 4.4313 4.3627 -1.4621 H 1 noname 0.0430 37 H3 6.1757 4.3627 -1.8164 H 1 noname 0.0430 38 H4 4.2416 1.1836 1.3727 H 1 noname 0.0645 39 H5 3.8834 5.4978 1.2734 H 1 noname 0.0638 40 H6 1.7279 5.4199 2.5629 H 1 noname 0.0623 41 H7 0.8207 3.1927 3.2754 H 1 noname 0.0629 42 H8 -0.1924 1.2625 2.6556 H 1 noname 0.0645 43 H9 -0.9814 -1.0048 3.1645 H 1 noname 0.0632 44 H10 4.4633 -4.5556 1.7881 H 1 noname 0.0493 45 H11 4.2357 -6.2530 5.1141 H 1 noname 0.0459 46 H12 2.4137 -5.7823 4.9621 H 1 noname 0.0459 47 H13 -0.5024 -3.7090 5.5415 H 1 noname 0.0492 48 H14 -1.9445 -3.8018 2.0921 H 1 noname 0.0459 49 H15 -0.1539 -4.2233 1.6673 H 1 noname 0.0459 50 H16 4.5765 -6.6798 0.8896 H 1 noname 0.0582 51 H17 5.5421 -7.2886 2.3934 H 1 noname 0.0582 52 H18 6.1058 -5.0666 4.1815 H 1 noname 0.0247 53 H19 6.8050 -5.8496 2.7440 H 1 noname 0.0247 54 H20 6.5039 -4.0952 2.7440 H 1 noname 0.0247 55 H21 3.6240 -8.2287 4.2998 H 1 noname 0.0580 56 H22 1.9740 -7.5454 3.6876 H 1 noname 0.0580 57 H23 -2.1439 -5.3030 5.8879 H 1 noname 0.0582 58 H24 -3.2266 -4.5648 4.5288 H 1 noname 0.0582 59 H25 -2.2482 -2.1393 5.9753 H 1 noname 0.0247 60 H26 -1.5668 -1.5516 4.4395 H 1 noname 0.0247 61 H27 -3.0718 -2.5020 4.4395 H 1 noname 0.0247 62 H28 -1.9845 -6.1473 1.9730 H 1 noname 0.0580 63 H29 -0.2929 -6.2549 2.8044 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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