@MOLECULE 76961267 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.1050 -0.7105 1.8439 O.3 1 noname -0.1999 2 O2 -0.3377 -2.1830 2.7509 O.2 1 noname -0.2460 3 N1 -2.3294 -2.0513 0.6087 N.3 1 noname -0.2877 4 N2 2.3624 1.5865 4.4380 N.3 1 noname -0.3015 5 C1 -3.1321 -1.9325 -0.6690 C.3 1 noname -0.0007 6 C2 -2.3377 -3.4441 1.2093 C.3 1 noname -0.0007 7 C3 -3.1714 -4.5640 0.4960 C.3 1 noname -0.0403 8 C4 -2.8619 -3.0738 -1.6892 C.3 1 noname -0.0403 9 C5 -3.1470 -4.4667 -1.0582 C.3 1 noname -0.0509 10 C6 -1.0343 -1.2439 0.6012 C.3 1 noname 0.1220 11 C7 -1.3405 0.2136 0.2580 C.2 1 noname -0.0431 12 C8 -0.0508 -1.4074 1.8136 C.2 1 noname 0.1517 13 C9 -1.3971 0.6360 -1.1266 C.2 1 noname -0.0495 14 C10 -1.7111 1.1729 1.2797 C.2 1 noname -0.0495 15 C11 1.6722 -0.3300 3.0889 C.3 1 noname 0.0692 16 C12 1.7784 1.1948 3.1562 C.3 1 noname 0.0224 17 C13 -1.8129 1.9573 -1.4919 C.2 1 noname -0.0585 18 C14 -2.0861 2.5070 0.9418 C.2 1 noname -0.0585 19 C15 2.4638 3.0435 4.5024 C.3 1 noname -0.0046 20 C16 1.5123 1.1086 5.5272 C.3 1 noname -0.0046 21 C17 -2.1360 2.8704 -0.4416 C.2 1 noname -0.0611 22 C18 3.3535 3.5437 3.3625 C.3 1 noname -0.0524 23 C19 2.1234 1.5185 6.8686 C.3 1 noname -0.0524 24 H1 -2.6298 -3.3859 2.2578 H 1 noname 0.0430 25 H2 -1.2894 -3.7420 1.2325 H 1 noname 0.0430 26 H3 -4.1950 -1.9038 -0.4291 H 1 noname 0.0430 27 H4 -2.8893 -0.9857 -1.1515 H 1 noname 0.0430 28 H5 -3.4953 -2.9353 -2.5654 H 1 noname 0.0279 29 H6 -1.8012 -3.0397 -1.9379 H 1 noname 0.0279 30 H7 -4.2029 -4.5277 0.8461 H 1 noname 0.0279 31 H8 -2.8145 -5.5451 0.8094 H 1 noname 0.0279 32 H9 -4.0780 -4.8648 -1.4618 H 1 noname 0.0267 33 H10 -2.3464 -5.1103 -1.4228 H 1 noname 0.0267 34 H11 -0.4300 -1.6852 -0.1940 H 1 noname 0.0628 35 H12 -1.1344 -0.0234 -1.8591 H 1 noname 0.0626 36 H13 -1.7035 0.8884 2.2592 H 1 noname 0.0626 37 H14 1.0384 -0.6863 3.9009 H 1 noname 0.0586 38 H15 2.6658 -0.7680 3.1845 H 1 noname 0.0586 39 H16 0.7849 1.6328 3.0606 H 1 noname 0.0454 40 H17 2.4122 1.5511 2.3442 H 1 noname 0.0454 41 H18 1.4703 3.4815 4.4068 H 1 noname 0.0427 42 H19 2.8992 3.3356 5.4580 H 1 noname 0.0427 43 H20 0.5187 1.5466 5.4316 H 1 noname 0.0427 44 H21 1.4366 0.0223 5.4792 H 1 noname 0.0427 45 H22 -1.8762 2.2373 -2.4707 H 1 noname 0.0622 46 H23 -2.3133 3.1857 1.6686 H 1 noname 0.0622 47 H24 -2.4137 3.8205 -0.6879 H 1 noname 0.0622 48 H25 3.4291 4.6300 3.4105 H 1 noname 0.0243 49 H26 2.9181 3.2516 2.4069 H 1 noname 0.0243 50 H27 4.3470 3.1057 3.4581 H 1 noname 0.0243 51 H28 1.4896 1.1622 7.6807 H 1 noname 0.0243 52 H29 2.1990 2.6048 6.9166 H 1 noname 0.0243 53 H30 3.1170 1.0805 6.9642 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 10 1 7 4 16 1 8 4 19 1 9 4 20 1 10 5 8 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 12 1 26 10 34 1 27 11 13 2 28 11 14 1 29 13 17 1 30 13 35 1 31 14 18 2 32 14 36 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 21 2 39 17 45 1 40 18 21 1 41 18 46 1 42 19 22 1 43 19 41 1 44 19 42 1 45 20 23 1 46 20 43 1 47 20 44 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 @SUBSTRUCTURE 1 noname 1