@MOLECULE 127430 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.5243 -2.6572 1.7756 O.2 1 noname -0.2509 2 C1 1.5258 -1.4206 1.9580 C.2 1 noname 0.1315 3 N1 1.7264 -0.4960 0.9787 N.3 1 noname -0.0966 4 N2 1.3300 -0.8268 3.1443 N.3 1 noname -0.1028 5 C2 1.6615 0.7080 1.5674 C.2 1 noname 0.0661 6 C3 1.9296 -0.7207 -0.4403 C.3 1 noname 0.0280 7 C4 1.4463 0.4887 2.9251 C.2 1 noname 0.0538 8 C5 1.0569 -1.4601 4.3741 C.3 1 noname 0.0008 9 C6 1.7471 2.0280 1.0615 C.2 1 noname 0.0541 10 C7 3.4350 -0.5893 -0.8738 C.3 1 noname -0.0129 11 C8 1.0820 -1.8808 -1.0719 C.3 1 noname -0.0129 12 C9 1.3983 1.5490 3.8564 C.2 1 noname 0.0381 13 N3 1.8025 2.3499 -0.2482 N.2 1 noname -0.2180 14 C10 1.7161 3.0754 2.0314 C.2 1 noname 0.0266 15 C11 3.8851 -1.6641 -1.9046 C.3 1 noname 0.0482 16 C12 1.9582 -3.1580 -1.1649 C.3 1 noname 0.0482 17 N4 1.5609 2.8008 3.3454 N.2 1 noname -0.2298 18 C13 1.8328 3.6526 -0.6815 C.2 1 noname 0.0258 19 C14 1.7946 4.4331 1.6319 C.2 1 noname 0.0047 20 O2 3.2817 -2.9879 -1.7670 O.3 1 noname -0.3811 21 C15 1.8417 3.9144 -2.0901 C.2 1 noname -0.0312 22 C16 1.8561 4.7269 0.2650 C.2 1 noname -0.0029 23 C17 2.4520 2.9825 -2.9850 C.2 1 noname 0.0183 24 C18 1.2400 5.1078 -2.6514 C.2 1 noname -0.0189 25 N5 2.4398 3.2811 -4.3170 N.2 1 noname -0.2592 26 C19 1.2447 5.4095 -4.0280 C.2 1 noname -0.0270 27 C20 1.8755 4.4332 -4.8444 C.2 1 noname 0.0324 28 N6 1.9270 4.6318 -6.1686 N.3 1 noname -0.1027 29 C21 1.2629 3.5774 -6.8282 C.3 1 noname -0.0073 30 C22 3.2733 4.6732 -6.5856 C.3 1 noname -0.0073 31 H1 1.4287 0.1654 -0.8302 H 1 noname 0.0478 32 H2 1.0866 -2.5415 4.2404 H 1 noname 0.0404 33 H3 1.8053 -1.1643 5.1092 H 1 noname 0.0404 34 H4 0.0677 -1.1643 4.7233 H 1 noname 0.0404 35 H5 3.5178 0.3669 -1.3904 H 1 noname 0.0306 36 H6 4.0248 -0.7768 0.0235 H 1 noname 0.0306 37 H7 0.2762 -2.1050 -0.3729 H 1 noname 0.0306 38 H8 0.8495 -1.5862 -2.0952 H 1 noname 0.0306 39 H9 1.2422 1.4069 4.9258 H 1 noname 0.0857 40 H10 3.5446 -1.3194 -2.8810 H 1 noname 0.0566 41 H11 4.9464 -1.8384 -1.7278 H 1 noname 0.0566 42 H12 2.1688 -3.4644 -0.1403 H 1 noname 0.0566 43 H13 1.4426 -3.8387 -1.8423 H 1 noname 0.0566 44 H14 1.8074 5.2394 2.3652 H 1 noname 0.0646 45 H15 1.9205 5.7670 -0.0547 H 1 noname 0.0646 46 H16 2.9211 2.0553 -2.6557 H 1 noname 0.0847 47 H17 0.7511 5.8267 -1.9940 H 1 noname 0.0631 48 H18 0.7986 6.3204 -4.4273 H 1 noname 0.0656 49 H19 0.8355 2.8988 -6.0899 H 1 noname 0.0398 50 H20 0.4668 3.9833 -7.4523 H 1 noname 0.0398 51 H21 1.9729 3.0347 -7.4523 H 1 noname 0.0398 52 H22 3.9240 4.6932 -5.7113 H 1 noname 0.0398 53 H23 3.4957 3.7897 -7.1839 H 1 noname 0.0398 54 H24 3.4410 5.5688 -7.1839 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 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 29 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1