@MOLECULE 127448 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.6264 -2.5518 1.9918 O.2 1 noname -0.2505 2 C1 1.6438 -1.3059 2.0916 C.2 1 noname 0.1326 3 N1 1.7360 -0.4482 1.0380 N.3 1 noname -0.0963 4 N2 1.5743 -0.6349 3.2506 N.3 1 noname -0.1001 5 C2 1.7310 0.7920 1.5502 C.2 1 noname 0.0665 6 C3 1.7870 -0.7661 -0.3767 C.3 1 noname 0.0280 7 C4 1.6627 0.6630 2.9346 C.2 1 noname 0.0540 8 C5 1.4360 -1.1853 4.5413 C.3 1 noname 0.0355 9 C6 1.7583 2.0757 0.9526 C.2 1 noname 0.0542 10 C7 3.2371 -0.6696 -0.9763 C.3 1 noname -0.0129 11 C8 0.8800 -1.9615 -0.8368 C.3 1 noname -0.0129 12 C9 1.7116 1.7820 3.7942 C.2 1 noname 0.0385 13 C10 -0.0495 -1.3170 4.8831 C.3 1 noname 0.0569 14 N3 1.6725 2.3110 -0.3737 N.2 1 noname -0.2180 15 C11 1.8282 3.1845 1.8497 C.2 1 noname 0.0269 16 C12 3.5774 -1.8115 -1.9766 C.3 1 noname 0.0482 17 C13 1.7449 -3.2456 -0.9391 C.3 1 noname 0.0482 18 N4 1.8151 2.9970 3.1878 N.2 1 noname -0.2297 19 O2 -0.1888 -1.8713 6.1830 O.3 1 noname -0.3949 20 C14 1.6527 3.5824 -0.8922 C.2 1 noname 0.0258 21 C15 1.8597 4.5127 1.3560 C.2 1 noname 0.0048 22 O3 2.9960 -3.1209 -1.6890 O.3 1 noname -0.3811 23 C16 1.5102 3.7515 -2.3078 C.2 1 noname -0.0312 24 C17 1.7739 4.7162 -0.0260 C.2 1 noname -0.0029 25 C18 2.0240 2.7605 -3.1998 C.2 1 noname 0.0183 26 C19 0.8486 4.9081 -2.8785 C.2 1 noname -0.0189 27 N5 1.8687 2.9713 -4.5395 N.2 1 noname -0.2592 28 C20 0.7053 5.1191 -4.2645 C.2 1 noname -0.0270 29 C21 1.2479 4.0889 -5.0779 C.2 1 noname 0.0324 30 N6 1.1571 4.2002 -6.4102 N.3 1 noname -0.1027 31 C22 0.4293 3.1076 -6.9246 C.3 1 noname -0.0073 32 C23 2.4510 4.2086 -6.9704 C.3 1 noname -0.0073 33 H1 1.2448 0.0947 -0.7681 H 1 noname 0.0478 34 H2 1.8594 -2.1875 4.4745 H 1 noname 0.0464 35 H3 1.8762 -0.4515 5.2165 H 1 noname 0.0464 36 H4 3.2615 0.2504 -1.5603 H 1 noname 0.0306 37 H5 3.9199 -0.8005 -0.1368 H 1 noname 0.0306 38 H6 0.1542 -2.1360 -0.0425 H 1 noname 0.0306 39 H7 0.5386 -1.7334 -1.8465 H 1 noname 0.0306 40 H8 1.6711 1.7109 4.8811 H 1 noname 0.0857 41 H9 -0.4713 -0.3140 4.9479 H 1 noname 0.0577 42 H10 -0.4881 -2.0500 4.2059 H 1 noname 0.0577 43 H11 3.1336 -1.5299 -2.9315 H 1 noname 0.0566 44 H12 4.6521 -1.9783 -1.9032 H 1 noname 0.0566 45 H13 2.0646 -3.4853 0.0750 H 1 noname 0.0566 46 H14 1.1617 -3.9670 -1.5115 H 1 noname 0.0566 47 H15 -0.1826 -2.8295 6.1247 H 1 noname 0.2100 48 H16 1.9486 5.3653 2.0293 H 1 noname 0.0646 49 H17 1.8009 5.7329 -0.4181 H 1 noname 0.0646 50 H18 2.5282 1.8549 -2.8624 H 1 noname 0.0847 51 H19 0.4307 5.6705 -2.2211 H 1 noname 0.0631 52 H20 0.2165 6.0038 -4.6726 H 1 noname 0.0656 53 H21 0.0338 2.5141 -6.1003 H 1 noname 0.0398 54 H22 -0.3950 3.4755 -7.5356 H 1 noname 0.0398 55 H23 1.0863 2.4887 -7.5356 H 1 noname 0.0398 56 H24 3.1927 4.2134 -6.1717 H 1 noname 0.0398 57 H25 2.5860 3.3194 -7.5863 H 1 noname 0.0398 58 H26 2.5745 5.0994 -7.5863 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 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 30 31 1 36 30 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 31 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1