@MOLECULE 91971609 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 0.9246 -3.8447 -3.0619 O.2 1 noname -0.2844 2 O2 3.2215 -4.7357 -1.9606 O.3 1 noname -0.3813 3 O3 4.1772 -3.5570 0.6378 O.3 1 noname -0.3930 4 O4 -0.3265 7.7353 -0.1138 O.3 1 noname -0.2033 5 N1 1.5491 -1.6811 -2.7201 N.3 1 noname -0.0587 6 N2 3.3304 1.5355 -2.6071 N.3 1 noname 0.0299 7 N3 2.3761 2.2951 -2.1550 N.2 1 noname -0.3035 8 N4 5.6994 1.8732 -3.0780 N.2 1 noname -0.2414 9 N5 6.4182 4.0947 -2.7884 N.2 1 noname -0.2587 10 N6 5.0156 5.7934 -2.0721 N.3 1 noname -0.1091 11 C1 3.1731 0.1843 -3.0543 C.3 1 noname 0.0606 12 C2 2.7726 0.0871 -4.5471 C.3 1 noname -0.0299 13 C3 2.2383 -0.5708 -2.0616 C.3 1 noname 0.0266 14 C4 1.2538 -0.0797 -4.7366 C.3 1 noname -0.0380 15 C5 0.7117 -1.2450 -3.8413 C.3 1 noname 0.0060 16 C6 4.4642 2.2410 -2.6681 C.2 1 noname 0.1191 17 C7 1.6226 -3.0500 -2.3852 C.2 1 noname 0.0581 18 C8 4.1708 3.5292 -2.2542 C.2 1 noname 0.0012 19 C9 2.8252 3.5176 -1.8975 C.2 1 noname 0.0503 20 C10 2.3829 -3.7904 -1.3304 C.3 1 noname 0.1503 21 C11 5.1886 4.4910 -2.3356 C.2 1 noname 0.0615 22 C12 1.9903 4.5365 -1.4282 C.2 1 noname -0.0340 23 C13 3.2421 -2.9774 -0.3065 C.3 1 noname 0.0777 24 C14 6.6808 2.8041 -3.1474 C.2 1 noname 0.0604 25 C15 0.6116 4.6061 -1.7659 C.2 1 noname -0.0160 26 C16 2.5378 5.5378 -0.6031 C.2 1 noname -0.0160 27 C17 -0.1551 5.7344 -1.4087 C.2 1 noname -0.0136 28 C18 1.8077 6.6919 -0.3025 C.2 1 noname -0.0136 29 C19 0.4542 6.7732 -0.6711 C.2 1 noname 0.0181 30 C20 -0.7880 7.3829 1.1569 C.2 1 noname 0.0034 31 C21 -1.5882 8.3259 1.8310 C.2 1 noname -0.0241 32 C22 -0.5242 6.1486 1.8300 C.2 1 noname -0.0241 33 C23 -2.1185 8.0516 3.1103 C.2 1 noname -0.0507 34 C24 -1.0474 5.8676 3.1050 C.2 1 noname -0.0507 35 C25 -1.8496 6.8277 3.7411 C.2 1 noname -0.0681 36 H1 4.1641 -0.3006 -3.0082 H 1 noname 0.0541 37 H2 3.1271 0.9756 -5.0864 H 1 noname 0.0287 38 H3 3.2820 -0.7677 -5.0151 H 1 noname 0.0287 39 H4 1.4369 0.0547 -1.6156 H 1 noname 0.0455 40 H5 2.9252 -0.7221 -1.2531 H 1 noname 0.0455 41 H6 0.7500 0.8490 -4.4685 H 1 noname 0.0280 42 H7 1.0095 -0.2496 -5.7852 H 1 noname 0.0280 43 H8 -0.2823 -0.9891 -3.4744 H 1 noname 0.0435 44 H9 0.5657 -2.1361 -4.4518 H 1 noname 0.0435 45 H10 1.6743 -4.3614 -0.7534 H 1 noname 0.0723 46 H11 2.6079 -2.2549 0.2072 H 1 noname 0.0596 47 H12 3.9021 -2.3931 -0.9476 H 1 noname 0.0596 48 H13 7.6074 2.5081 -3.4780 H 1 noname 0.1062 49 H14 3.8447 -4.2724 -2.5583 H 1 noname 0.2112 50 H15 0.1489 3.8598 -2.2928 H 1 noname 0.0630 51 H16 3.4847 5.4252 -0.2187 H 1 noname 0.0630 52 H17 5.8388 6.2725 -2.2558 H 1 noname 0.1258 53 H18 4.3052 6.1448 -2.6313 H 1 noname 0.1258 54 H19 -1.1772 5.7330 -1.5736 H 1 noname 0.0650 55 H20 2.2158 7.4334 0.2500 H 1 noname 0.0650 56 H21 3.7008 -4.1724 1.2334 H 1 noname 0.2101 57 H22 -1.7938 9.2304 1.3796 H 1 noname 0.0650 58 H23 0.0514 5.4140 1.4155 H 1 noname 0.0650 59 H24 -2.7003 8.7490 3.5708 H 1 noname 0.0623 60 H25 -0.8434 4.9718 3.5525 H 1 noname 0.0623 61 H26 -2.2319 6.6236 4.6636 H 1 noname 0.0622 @BOND 1 1 17 2 2 2 20 1 3 2 49 1 4 3 23 1 5 3 56 1 6 4 29 1 7 4 30 1 8 5 13 1 9 5 15 1 10 5 17 1 11 6 7 1 12 11 6 1 13 6 16 1 14 7 19 2 15 8 16 2 16 8 24 1 17 9 21 1 18 9 24 2 19 10 21 1 20 10 52 1 21 10 53 1 22 11 12 1 23 11 13 1 24 11 36 1 25 12 14 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 15 1 31 14 41 1 32 14 42 1 33 15 43 1 34 15 44 1 35 16 18 1 36 17 20 1 37 18 19 1 38 18 21 2 39 19 22 1 40 20 23 1 41 20 45 1 42 22 25 2 43 22 26 1 44 23 46 1 45 23 47 1 46 24 48 1 47 25 27 1 48 25 50 1 49 26 28 2 50 26 51 1 51 27 29 2 52 27 54 1 53 28 29 1 54 28 55 1 55 30 31 2 56 30 32 1 57 31 33 1 58 31 57 1 59 32 34 2 60 32 58 1 61 33 35 2 62 33 59 1 63 34 35 1 64 34 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1