@MOLECULE 50308777 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 15.3056 -4.9772 0.9751 S.3 1 noname -0.2058 2 C1 13.6186 -4.5044 0.8093 C.2 1 noname 0.0458 3 C2 16.0846 -3.6044 0.2190 C.2 1 noname 0.0119 4 N1 12.5693 -5.3478 1.0969 N.3 1 noname -0.1057 5 C3 13.7325 -3.1638 0.3479 C.2 1 noname -0.0044 6 C4 15.0283 -2.6991 0.0490 C.2 1 noname -0.0204 7 C5 11.2788 -4.8565 1.0351 C.2 1 noname 0.1235 8 O1 11.0811 -3.6266 1.1383 O.2 1 noname -0.2537 9 N2 10.1910 -5.7184 0.8584 N.3 1 noname -0.1231 10 C6 8.9163 -5.2708 0.7732 C.2 1 noname -0.0032 11 C7 7.9498 -6.2015 1.2625 C.2 1 noname -0.0218 12 C8 8.5727 -3.9521 0.3283 C.2 1 noname -0.0218 13 C9 6.5906 -5.7871 1.3643 C.2 1 noname -0.0117 14 C10 7.2344 -3.5457 0.4306 C.2 1 noname -0.0117 15 C11 6.2516 -4.4493 0.9500 C.2 1 noname -0.0180 16 C12 4.9154 -3.9749 1.0028 C.2 1 noname 0.0791 17 N3 4.6369 -2.6954 0.6105 N.2 1 noname -0.2467 18 N4 3.8710 -4.7593 1.3923 N.2 1 noname -0.2310 19 C13 3.4015 -2.1523 0.5574 C.2 1 noname 0.0925 20 C14 2.6080 -4.2626 1.3709 C.2 1 noname 0.1486 21 N5 3.3172 -0.9145 0.0308 N.3 1 noname -0.0765 22 C15 2.3427 -2.9678 0.9671 C.2 1 noname 0.0333 23 N6 1.4331 -4.8265 1.6438 N.3 1 noname 0.0759 24 C16 3.2821 0.2421 0.9026 C.3 1 noname 0.0282 25 C17 3.4701 -0.8164 -1.4023 C.3 1 noname 0.0282 26 N7 1.0163 -2.7883 1.0348 N.2 1 noname -0.1446 27 N8 0.5171 -3.9134 1.4606 N.2 1 noname -0.2128 28 C18 1.1934 -6.1705 2.0823 C.3 1 noname 0.0046 29 C19 4.1910 1.3959 0.3646 C.3 1 noname 0.0599 30 C20 4.7741 -0.0129 -1.6798 C.3 1 noname 0.0599 31 C21 0.2600 -6.9675 1.1548 C.3 1 noname -0.0305 32 C22 1.7574 -7.2660 1.1602 C.3 1 noname -0.0305 33 O2 5.1346 0.9915 -0.6764 O.3 1 noname -0.3786 34 H1 17.0937 -3.3473 -0.1033 H 1 noname 0.0739 35 H2 12.7434 -6.3102 1.3490 H 1 noname 0.1393 36 H3 12.8621 -2.5186 0.2283 H 1 noname 0.0648 37 H4 15.2061 -1.6816 -0.2993 H 1 noname 0.0631 38 H5 10.3335 -6.7158 0.7887 H 1 noname 0.1385 39 H6 8.2442 -7.2100 1.5531 H 1 noname 0.0639 40 H7 9.3172 -3.2694 -0.0813 H 1 noname 0.0639 41 H8 5.8339 -6.4719 1.7471 H 1 noname 0.0630 42 H9 6.9615 -2.5401 0.1105 H 1 noname 0.0630 43 H10 2.2496 0.5894 0.8665 H 1 noname 0.0459 44 H11 3.7082 -0.1035 1.8444 H 1 noname 0.0459 45 H12 3.6120 -1.8366 -1.7589 H 1 noname 0.0459 46 H13 2.6222 -0.2289 -1.7545 H 1 noname 0.0459 47 H14 1.2533 -5.9168 3.1406 H 1 noname 0.0528 48 H15 3.5355 2.1135 -0.1290 H 1 noname 0.0580 49 H16 4.8233 1.7155 1.1929 H 1 noname 0.0580 50 H17 5.5945 -0.7297 -1.6454 H 1 noname 0.0580 51 H18 4.5951 0.5675 -2.5849 H 1 noname 0.0580 52 H19 -0.3698 -7.7103 1.6442 H 1 noname 0.0287 53 H20 -0.1096 -6.4295 0.2818 H 1 noname 0.0287 54 H21 2.3112 -6.9121 0.2906 H 1 noname 0.0287 55 H22 2.0509 -8.1929 1.6530 H 1 noname 0.0287 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 6 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 27 2 34 28 31 1 35 28 32 1 36 29 33 1 37 30 33 1 38 31 32 1 39 3 34 1 40 4 35 1 41 5 36 1 42 6 37 1 43 9 38 1 44 11 39 1 45 12 40 1 46 13 41 1 47 14 42 1 48 24 43 1 49 24 44 1 50 25 45 1 51 25 46 1 52 28 47 1 53 29 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 31 52 1 58 31 53 1 59 32 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1