@MOLECULE 174299 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.9601 3.4167 -1.1609 O.3 1 noname -0.3783 2 C1 3.9364 3.7433 -0.1788 C.3 1 noname 0.0625 3 C2 4.5213 2.6879 -2.3500 C.3 1 noname 0.0600 4 C3 3.1908 2.4541 0.2948 C.3 1 noname 0.0380 5 C4 3.4607 1.5811 -2.0671 C.3 1 noname 0.0299 6 N1 3.4506 1.3364 -0.6403 N.3 1 noname -0.0528 7 C5 3.5762 2.2933 1.7841 C.3 1 noname -0.0468 8 C6 3.7531 0.0583 -0.2635 C.2 1 noname 0.0954 9 N2 4.8301 -0.6068 -0.7628 N.2 1 noname -0.2297 10 N3 2.9694 -0.5767 0.6381 N.2 1 noname -0.2364 11 C7 5.1536 -1.8328 -0.3165 C.2 1 noname 0.0536 12 C8 3.1907 -1.8248 1.0909 C.2 1 noname 0.0578 13 N4 6.2548 -2.4556 -0.8063 N.2 1 noname -0.1947 14 C9 4.3628 -2.4959 0.6677 C.2 1 noname -0.0048 15 N5 2.2680 -2.2832 1.9875 N.3 1 noname -0.0852 16 C10 6.6654 -3.6908 -0.3578 C.2 1 noname 0.0341 17 C11 4.7515 -3.7491 1.1837 C.2 1 noname -0.0110 18 C12 2.4372 -2.2330 3.4514 C.3 1 noname 0.0365 19 C13 1.0284 -2.7389 1.4011 C.3 1 noname 0.0284 20 C14 7.8438 -4.2785 -0.9253 C.2 1 noname 0.0304 21 C15 5.9142 -4.3558 0.6745 C.2 1 noname -0.0014 22 C16 1.0994 -1.8799 4.1894 C.3 1 noname 0.0625 23 C17 3.5258 -1.2891 4.0122 C.3 1 noname -0.0469 24 C18 -0.1584 -1.9360 2.0066 C.3 1 noname 0.0599 25 C19 8.9084 -3.4460 -1.3987 C.2 1 noname 0.0785 26 C20 8.0198 -5.7039 -1.0499 C.2 1 noname -0.0113 27 O2 0.0393 -1.3586 3.3348 O.3 1 noname -0.3783 28 O3 8.8240 -2.1005 -1.3284 O.3 1 noname -0.2395 29 N6 10.0161 -4.0584 -1.9256 N.2 1 noname -0.2220 30 C21 9.1677 -6.3311 -1.5836 C.2 1 noname -0.0346 31 C22 9.3566 -1.6569 -0.0891 C.3 1 noname 0.0440 32 C23 10.1698 -5.4200 -2.0217 C.2 1 noname 0.0074 33 H1 4.4786 4.1464 0.6765 H 1 noname 0.0582 34 H2 3.2174 4.3661 -0.7111 H 1 noname 0.0582 35 H3 4.0362 3.4425 -2.9690 H 1 noname 0.0580 36 H4 5.4191 2.1841 -2.7080 H 1 noname 0.0580 37 H5 2.1027 2.4458 0.2317 H 1 noname 0.0493 38 H6 2.4755 1.9797 -2.3090 H 1 noname 0.0459 39 H7 3.8013 0.6535 -2.5271 H 1 noname 0.0459 40 H8 3.6399 1.2335 2.0306 H 1 noname 0.0247 41 H9 4.5417 2.7666 1.9627 H 1 noname 0.0247 42 H10 2.8185 2.7666 2.4086 H 1 noname 0.0247 43 H11 4.1649 -4.2391 1.9608 H 1 noname 0.0632 44 H12 2.7812 -3.2584 3.5871 H 1 noname 0.0492 45 H13 1.0986 -2.4899 0.3423 H 1 noname 0.0459 46 H14 0.9249 -3.7788 1.7108 H 1 noname 0.0459 47 H15 6.2268 -5.3216 1.0716 H 1 noname 0.0645 48 H16 0.6932 -2.8145 4.5761 H 1 noname 0.0582 49 H17 1.3194 -1.0580 4.8707 H 1 noname 0.0582 50 H18 3.5000 -1.3115 5.1016 H 1 noname 0.0247 51 H19 4.5055 -1.6176 3.6651 H 1 noname 0.0247 52 H20 3.3394 -0.2728 3.6651 H 1 noname 0.0247 53 H21 -0.3026 -1.0677 1.3637 H 1 noname 0.0580 54 H22 -0.9707 -2.6485 2.1504 H 1 noname 0.0580 55 H23 7.2188 -6.3617 -0.7127 H 1 noname 0.0631 56 H24 9.2704 -7.4141 -1.6509 H 1 noname 0.0639 57 H25 9.6197 -2.5197 0.5230 H 1 noname 0.0535 58 H26 10.2472 -1.0553 -0.2708 H 1 noname 0.0535 59 H27 8.6119 -1.0553 0.4320 H 1 noname 0.0535 60 H28 11.1026 -5.7837 -2.4528 H 1 noname 0.0840 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 2 34 28 31 1 35 29 32 2 36 30 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 26 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1