@MOLECULE DB02800 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.5965 9.8757 3.7825 O.2 1 noname -0.2962 2 C1 0.0264 8.7475 3.6746 C.2 1 noname 0.0076 3 N1 -1.2930 8.6615 4.0461 N.3 1 noname -0.0694 4 C2 0.6584 7.6290 3.0054 C.2 1 noname -0.0447 5 C3 -2.1730 9.7602 4.2370 C.3 1 noname 0.1007 6 C4 -0.0040 6.3499 2.8419 C.2 1 noname -0.0197 7 C5 1.9498 7.8927 2.4499 C.2 1 noname -0.0197 8 C6 -3.3846 9.2470 4.8781 C.2 1 noname 0.1440 9 C7 -2.4227 10.3114 2.8194 C.3 1 noname -0.0184 10 C8 0.6566 5.3280 2.0933 C.2 1 noname -0.0536 11 C9 2.5956 6.8796 1.7076 C.2 1 noname -0.0536 12 O2 -3.7496 9.7271 5.9719 O.2 1 noname -0.2494 13 O3 -4.1058 8.2397 4.3297 O.3 1 noname -0.2138 14 C10 -3.1962 11.6273 2.7617 C.3 1 noname 0.0355 15 C11 1.9522 5.6115 1.5273 C.2 1 noname -0.0172 16 C12 -3.4816 12.0720 1.3924 C.2 1 noname 0.1348 17 N2 2.5803 4.6045 0.8169 N.3 1 noname -0.1412 18 O4 -4.2478 13.0488 1.2665 O.2 1 noname -0.2559 19 O5 -2.9846 11.4893 0.2690 O.3 1 noname -0.2189 20 C13 3.9085 4.6446 0.2756 C.3 1 noname 0.0212 21 C14 4.4057 3.4004 -0.4493 C.3 1 noname 0.0651 22 N3 4.3723 2.1531 0.3070 N.3 1 noname -0.0867 23 C15 5.7464 3.8427 -0.7913 C.2 1 noname 0.0264 24 C16 5.5643 1.5724 0.7792 C.2 1 noname -0.0061 25 C17 3.0469 1.5554 0.3058 C.3 1 noname 0.1007 26 N4 6.7983 3.2127 -0.4119 N.2 1 noname -0.2274 27 C18 6.7931 2.1049 0.2955 C.2 1 noname -0.0009 28 C19 5.7368 0.5145 1.7040 C.2 1 noname 0.0455 29 O6 2.6784 0.4215 1.0871 O.3 1 noname -0.3806 30 N5 7.9799 1.4971 0.5419 N.3 1 noname 0.0363 31 O7 4.7601 0.0233 2.4890 O.3 1 noname -0.2506 32 N6 6.9815 -0.0194 1.9096 N.2 1 noname -0.1674 33 C20 8.0722 0.4195 1.2960 C.2 1 noname 0.0184 34 N7 9.2264 -0.1131 1.4552 N.2 1 noname -0.2277 35 H1 -1.6407 7.7241 4.1890 H 1 noname 0.1322 36 H2 -1.7640 10.5066 4.9179 H 1 noname 0.0578 37 H3 -0.9855 6.1592 3.2760 H 1 noname 0.0631 38 H4 2.4376 8.8572 2.5911 H 1 noname 0.0631 39 H5 -1.4371 10.5375 2.4125 H 1 noname 0.0293 40 H6 -3.0612 9.5789 2.3257 H 1 noname 0.0293 41 H7 0.1836 4.3555 1.9571 H 1 noname 0.0639 42 H8 3.5787 7.0742 1.2789 H 1 noname 0.0639 43 H9 -4.4895 7.7039 5.0278 H 1 noname 0.2213 44 H10 -4.1716 11.4374 3.2097 H 1 noname 0.0373 45 H11 -2.5437 12.3931 3.1809 H 1 noname 0.0373 46 H12 2.0240 3.7723 0.6826 H 1 noname 0.1281 47 H13 -3.0246 10.5344 0.3594 H 1 noname 0.2213 48 H14 3.8609 5.4360 -0.4724 H 1 noname 0.0452 49 H15 4.5440 4.7618 1.1533 H 1 noname 0.0452 50 H16 3.8030 3.0737 -1.2968 H 1 noname 0.0546 51 H17 5.9843 4.7253 -1.3850 H 1 noname 0.0809 52 H18 2.4019 2.3429 0.6957 H 1 noname 0.0741 53 H19 2.9178 1.2018 -0.7171 H 1 noname 0.0741 54 H20 2.7490 0.6387 2.0195 H 1 noname 0.2119 55 H21 8.8336 1.8637 0.1458 H 1 noname 0.1389 56 H22 4.9995 0.1437 3.4108 H 1 noname 0.2199 57 H23 9.4223 -0.2035 2.4418 H 1 noname 0.1904 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 21 20 1 22 21 22 1 23 21 23 1 24 22 24 1 25 22 25 1 26 23 26 2 27 24 27 2 28 24 28 1 29 25 29 1 30 26 27 1 31 27 30 1 32 28 31 1 33 28 32 2 34 30 33 1 35 32 33 1 36 33 34 2 37 3 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 17 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 23 51 1 54 25 52 1 55 25 53 1 56 29 54 1 57 30 55 1 58 31 56 1 59 34 57 1 @SUBSTRUCTURE 1 noname 1