@MOLECULE 174607 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0240 2.6301 -0.7941 O.3 1 noname -0.3727 2 C1 4.2886 3.0258 0.4140 C.3 1 noname 0.0684 3 C2 4.3749 2.4590 -2.1002 C.3 1 noname 0.0684 4 C3 2.7656 2.6874 0.3914 C.3 1 noname 0.0322 5 C4 4.4351 4.5388 0.6307 C.3 1 noname -0.0374 6 C5 2.8389 2.6651 -2.0989 C.3 1 noname 0.0322 7 C6 5.0107 3.3629 -3.1574 C.3 1 noname -0.0374 8 N1 2.3767 2.0952 -0.8681 N.3 1 noname -0.0543 9 C7 1.6579 0.9399 -0.9117 C.2 1 noname 0.0954 10 N2 2.0273 -0.0877 -1.7254 N.2 1 noname -0.2288 11 N3 0.5591 0.7759 -0.1487 N.2 1 noname -0.2370 12 C8 1.3642 -1.2595 -1.7776 C.2 1 noname 0.0578 13 C9 -0.1927 -0.3615 -0.1818 C.2 1 noname 0.0553 14 N4 1.8378 -2.2628 -2.5821 N.2 1 noname -0.1747 15 C10 0.1968 -1.4597 -0.9881 C.2 1 noname -0.0125 16 N5 -1.3415 -0.2882 0.5029 N.3 1 noname -0.0854 17 C11 1.2381 -3.4906 -2.6727 C.2 1 noname 0.0762 18 C12 -0.4530 -2.7258 -1.0887 C.2 1 noname -0.0042 19 C13 -1.4413 -0.7789 1.8492 C.3 1 noname 0.0365 20 C14 -2.3748 0.4855 -0.1109 C.3 1 noname 0.0284 21 O2 1.7637 -4.4438 -3.4712 O.3 1 noname -0.1769 22 C15 0.0648 -3.7572 -1.9259 C.2 1 noname 0.0210 23 C16 -2.3730 0.1117 2.7608 C.3 1 noname 0.0625 24 C17 -0.0445 -0.8559 2.4689 C.3 1 noname -0.0469 25 C18 -2.6689 1.7253 0.7947 C.3 1 noname 0.0599 26 C19 2.6505 -5.1805 -2.7689 C.2 1 noname 0.0048 27 O3 -2.6523 1.4590 2.2397 O.3 1 noname -0.3783 28 C20 3.3246 -6.2290 -3.3840 C.2 1 noname -0.0214 29 C21 2.8895 -4.8905 -1.4306 C.2 1 noname -0.0214 30 C22 4.2377 -6.9875 -2.6608 C.2 1 noname -0.0499 31 C23 3.8026 -5.6491 -0.7075 C.2 1 noname -0.0499 32 C24 4.4767 -6.6976 -1.3226 C.2 1 noname -0.0660 33 H1 4.7772 2.4324 1.1868 H 1 noname 0.0613 34 H2 4.5811 1.4085 -2.3054 H 1 noname 0.0613 35 H3 2.5870 1.9106 1.1349 H 1 noname 0.0462 36 H4 2.2158 3.6273 0.4423 H 1 noname 0.0462 37 H5 4.4558 4.7525 1.6993 H 1 noname 0.0257 38 H6 5.3626 4.8832 0.1733 H 1 noname 0.0257 39 H7 3.5909 5.0548 0.1733 H 1 noname 0.0257 40 H8 2.6273 3.7328 -2.0414 H 1 noname 0.0462 41 H9 2.4028 2.0653 -2.8977 H 1 noname 0.0462 42 H10 5.5704 4.1587 -2.6661 H 1 noname 0.0257 43 H11 5.6853 2.7751 -3.7799 H 1 noname 0.0257 44 H12 4.2294 3.7991 -3.7799 H 1 noname 0.0257 45 H13 -1.3619 -2.9086 -0.5154 H 1 noname 0.0632 46 H14 -1.8709 -1.7708 1.7086 H 1 noname 0.0492 47 H15 -1.9538 0.8377 -1.0526 H 1 noname 0.0459 48 H16 -3.2556 -0.1566 -0.1141 H 1 noname 0.0459 49 H17 -0.4256 -4.7283 -1.9936 H 1 noname 0.0667 50 H18 -3.3494 -0.3722 2.7854 H 1 noname 0.0582 51 H19 -1.8305 0.2920 3.6888 H 1 noname 0.0582 52 H20 -0.1284 -0.8513 3.5556 H 1 noname 0.0247 53 H21 0.4460 -1.7743 2.1462 H 1 noname 0.0247 54 H22 0.5439 0.0030 2.1462 H 1 noname 0.0247 55 H23 -1.8505 2.4285 0.6406 H 1 noname 0.0580 56 H24 -3.6950 2.0294 0.5882 H 1 noname 0.0580 57 H25 3.1372 -6.4563 -4.4334 H 1 noname 0.0650 58 H26 2.3609 -4.0684 -0.9483 H 1 noname 0.0650 59 H27 4.7664 -7.8097 -3.1432 H 1 noname 0.0623 60 H28 3.9900 -5.4217 0.3419 H 1 noname 0.0623 61 H29 5.1928 -7.2924 -0.7555 H 1 noname 0.0622 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 1 29 23 27 1 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 2 33 1 38 3 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1