@MOLECULE 227507 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.1518 -3.5000 -2.5296 O.3 1 noname -0.3783 2 C1 -0.8785 -2.5564 -2.1114 C.3 1 noname 0.0625 3 C2 0.3975 -4.6820 -1.7054 C.3 1 noname 0.0600 4 C3 -0.7692 -2.1667 -0.5985 C.3 1 noname 0.0380 5 C4 0.0264 -4.5480 -0.1941 C.3 1 noname 0.0299 6 N1 -0.0025 -3.1331 0.1753 N.3 1 noname -0.0549 7 C5 -2.1892 -1.9579 -0.0509 C.3 1 noname -0.0468 8 C6 0.8705 -2.6751 1.1374 C.2 1 noname 0.0825 9 N2 2.1395 -3.1547 1.0540 N.2 1 noname -0.2681 10 N3 0.6009 -1.7391 2.1131 N.2 1 noname -0.2600 11 C7 3.1736 -2.7839 1.8382 C.2 1 noname 0.0707 12 C8 1.5878 -1.3538 2.9702 C.2 1 noname 0.1117 13 N4 4.4011 -3.2644 1.4800 N.3 1 noname -0.0774 14 C9 2.8775 -1.8575 2.8605 C.2 1 noname -0.0237 15 N5 1.5805 -0.4889 3.9933 N.3 1 noname 0.0215 16 C10 4.9746 -4.4248 2.1302 C.3 1 noname 0.0366 17 C11 5.0185 -2.6716 0.3099 C.3 1 noname 0.0285 18 N6 3.6469 -1.2989 3.7922 N.2 1 noname -0.2214 19 C12 2.8380 -0.4728 4.4768 C.2 1 noname -0.0262 20 C13 5.5714 -5.4474 1.1059 C.3 1 noname 0.0625 21 C14 6.0924 -3.9922 3.1010 C.3 1 noname -0.0469 22 C15 5.2035 -3.7612 -0.7821 C.3 1 noname 0.0599 23 C16 3.2705 0.3043 5.5575 C.2 1 noname -0.0259 24 O2 5.3485 -5.1346 -0.3088 O.3 1 noname -0.3783 25 C17 4.6357 0.2452 5.9877 C.2 1 noname 0.0208 26 C18 2.3392 1.1649 6.2398 C.2 1 noname -0.0165 27 N7 5.0032 1.0284 7.0534 N.2 1 noname -0.2601 28 C19 2.7503 1.9682 7.3454 C.2 1 noname -0.0276 29 C20 4.1164 1.8660 7.7242 C.2 1 noname 0.0290 30 N8 4.5630 2.5959 8.7555 N.3 1 noname -0.1181 31 H1 -0.6821 -1.6563 -2.6941 H 1 noname 0.0582 32 H2 -1.8167 -3.0958 -2.2414 H 1 noname 0.0582 33 H3 -0.2650 -5.4393 -2.1247 H 1 noname 0.0580 34 H4 1.4781 -4.8171 -1.7519 H 1 noname 0.0580 35 H5 -0.1717 -1.2675 -0.4485 H 1 noname 0.0493 36 H6 -0.9953 -4.9060 -0.0667 H 1 noname 0.0459 37 H7 0.8348 -4.9879 0.3899 H 1 noname 0.0459 38 H8 -2.1626 -1.9619 1.0387 H 1 noname 0.0247 39 H9 -2.5768 -1.0014 -0.4015 H 1 noname 0.0247 40 H10 -2.8357 -2.7625 -0.4015 H 1 noname 0.0247 41 H11 0.7900 0.0415 4.3306 H 1 noname 0.1559 42 H12 4.1209 -4.8516 2.6566 H 1 noname 0.0492 43 H13 4.3003 -1.9410 -0.0621 H 1 noname 0.0459 44 H14 6.0079 -2.3477 0.6329 H 1 noname 0.0459 45 H15 6.6549 -5.4084 1.2189 H 1 noname 0.0582 46 H16 5.0413 -6.3878 1.2566 H 1 noname 0.0582 47 H17 5.7525 -4.1238 4.1282 H 1 noname 0.0247 48 H18 6.9785 -4.6036 2.9304 H 1 noname 0.0247 49 H19 6.3361 -2.9436 2.9304 H 1 noname 0.0247 50 H20 4.2812 -3.7782 -1.3627 H 1 noname 0.0580 51 H21 6.1531 -3.5498 -1.2736 H 1 noname 0.0580 52 H22 5.3847 -0.3870 5.5107 H 1 noname 0.0847 53 H23 1.3005 1.2093 5.9123 H 1 noname 0.0631 54 H24 2.0579 2.6248 7.8724 H 1 noname 0.0656 55 H25 5.5339 2.8709 8.7965 H 1 noname 0.1257 56 H26 3.9286 2.8709 9.4917 H 1 noname 0.1257 @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 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 30 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1