@MOLECULE 174438 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 4.5358 4.1938 -0.4026 O.2 1 noname -0.2948 2 C1 5.0854 3.5595 0.5237 C.2 1 noname 0.0162 3 N1 6.5371 3.2527 0.4695 N.3 1 noname -0.0661 4 C2 4.3083 3.1080 1.6779 C.2 1 noname -0.0025 5 C3 7.2956 4.0599 -0.4964 C.3 1 noname 0.0322 6 C4 7.3870 2.5486 1.4840 C.3 1 noname 0.0063 7 C5 3.1004 2.4554 1.3674 C.2 1 noname 0.0088 8 C6 4.7355 3.2823 3.0353 C.2 1 noname -0.0085 9 C7 7.9727 5.2481 0.2537 C.3 1 noname 0.0674 10 C8 8.1188 3.6027 2.3782 C.3 1 noname -0.0374 11 C9 2.3301 1.9050 2.4357 C.2 1 noname -0.0143 12 C10 4.0528 2.6530 4.1062 C.2 1 noname -0.0376 13 O2 8.9602 5.8341 -0.5816 O.3 1 noname -0.3916 14 C11 8.6057 4.8955 1.6416 C.3 1 noname -0.0245 15 C12 1.0085 1.4783 2.1580 C.2 1 noname 0.0304 16 C13 2.8762 1.9442 3.7740 C.2 1 noname -0.0172 17 N2 0.6709 1.0333 0.8954 N.2 1 noname -0.2025 18 C14 -0.0124 1.6186 3.1453 C.2 1 noname -0.0085 19 C15 -0.5990 0.7099 0.5385 C.2 1 noname 0.0516 20 C16 -1.3253 1.2881 2.8294 C.2 1 noname -0.0132 21 N3 -0.9017 0.3121 -0.7333 N.2 1 noname -0.2299 22 C17 -1.6155 0.8157 1.5258 C.2 1 noname -0.0101 23 C18 -2.1755 -0.0370 -1.0746 C.2 1 noname 0.0954 24 C19 -2.9170 0.4504 1.1532 C.2 1 noname 0.0568 25 N4 -3.1282 0.0324 -0.1128 N.2 1 noname -0.2366 26 N5 -2.5812 -0.4143 -2.3311 N.3 1 noname -0.0528 27 N6 -4.0112 0.5581 1.9428 N.3 1 noname -0.0852 28 C20 -2.1718 0.3829 -3.4829 C.3 1 noname 0.0380 29 C21 -3.5998 -1.4577 -2.4455 C.3 1 noname 0.0299 30 C22 -4.4010 -0.5545 2.8021 C.3 1 noname 0.0365 31 C23 -4.8231 1.7263 1.6846 C.3 1 noname 0.0284 32 C24 -3.4002 0.7235 -4.3919 C.3 1 noname 0.0625 33 C25 -1.0941 -0.3030 -4.3386 C.3 1 noname -0.0468 34 C26 -4.8383 -0.8911 -3.2093 C.3 1 noname 0.0600 35 C27 -5.9507 -0.6927 2.8528 C.3 1 noname 0.0625 36 C28 -3.8820 -0.4736 4.2484 C.3 1 noname -0.0469 37 C29 -6.2215 1.2181 1.2304 C.3 1 noname 0.0599 38 O3 -4.6529 0.4737 -3.6917 O.3 1 noname -0.3783 39 O4 -6.5724 -0.1388 1.6562 O.3 1 noname -0.3783 40 H1 8.0846 3.4091 -0.8733 H 1 noname 0.0462 41 H2 6.5570 4.4746 -1.1824 H 1 noname 0.0462 42 H3 6.6973 1.9987 2.1243 H 1 noname 0.0435 43 H4 8.1496 2.0136 0.9181 H 1 noname 0.0435 44 H5 2.7714 2.3787 0.3311 H 1 noname 0.0637 45 H6 5.5997 3.9080 3.2584 H 1 noname 0.0630 46 H7 7.2149 6.0153 0.4125 H 1 noname 0.0613 47 H8 7.3725 3.9414 3.0967 H 1 noname 0.0281 48 H9 9.0255 3.1079 2.7264 H 1 noname 0.0281 49 H10 4.4143 2.7112 5.1329 H 1 noname 0.0623 50 H11 9.6406 6.2379 -0.0380 H 1 noname 0.2104 51 H12 9.6595 4.7151 1.4296 H 1 noname 0.0294 52 H13 8.3144 5.7160 2.2973 H 1 noname 0.0294 53 H14 2.3719 1.4087 4.5784 H 1 noname 0.0629 54 H15 0.2123 1.9811 4.1484 H 1 noname 0.0645 55 H16 -2.1054 1.3963 3.5830 H 1 noname 0.0632 56 H17 -1.7395 1.2647 -3.0100 H 1 noname 0.0493 57 H18 -3.1537 -2.2379 -3.0623 H 1 noname 0.0459 58 H19 -3.9088 -1.6804 -1.4242 H 1 noname 0.0459 59 H20 -3.8982 -1.3823 2.3019 H 1 noname 0.0492 60 H21 -4.9347 2.2343 2.6425 H 1 noname 0.0459 61 H22 -4.3536 2.2410 0.8462 H 1 noname 0.0459 62 H23 -3.3874 1.7974 -4.5782 H 1 noname 0.0582 63 H24 -3.3975 0.0251 -5.2287 H 1 noname 0.0582 64 H25 -0.3570 -0.7722 -3.6870 H 1 noname 0.0247 65 H26 -1.5586 -1.0624 -4.9677 H 1 noname 0.0247 66 H27 -0.6028 0.4392 -4.9677 H 1 noname 0.0247 67 H28 -4.9592 -1.4879 -4.1134 H 1 noname 0.0580 68 H29 -5.6544 -0.8197 -2.4903 H 1 noname 0.0580 69 H30 -6.1866 -1.7566 2.8305 H 1 noname 0.0582 70 H31 -6.3092 -0.0721 3.6740 H 1 noname 0.0582 71 H32 -3.7412 -1.4807 4.6408 H 1 noname 0.0247 72 H33 -2.9309 0.0587 4.2639 H 1 noname 0.0247 73 H34 -4.6063 0.0587 4.8651 H 1 noname 0.0247 74 H35 -6.9589 1.8522 1.7225 H 1 noname 0.0580 75 H36 -6.1934 1.1583 0.1424 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 10 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 14 52 1 58 16 53 1 59 18 54 1 60 20 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 @SUBSTRUCTURE 1 noname 1