@MOLECULE 50093071 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6120 -2.5437 2.8374 O.2 1 noname -0.2677 2 C1 -6.3606 -1.5615 2.6445 C.2 1 noname 0.1484 3 N1 -5.8954 -0.2019 2.7951 N.3 1 noname -0.0938 4 C2 -7.8482 -1.7282 2.2280 C.3 1 noname 0.0760 5 C3 -6.6416 0.9090 2.4208 C.2 1 noname 0.0579 6 C4 -4.6684 -0.0793 3.5251 C.3 1 noname 0.0153 7 N2 -8.5100 -0.4980 1.9047 N.3 1 noname -0.0862 8 N3 -6.2412 2.2087 2.5475 N.2 1 noname -0.2077 9 C5 -7.9802 0.7515 1.9816 C.2 1 noname 0.0754 10 C6 -4.9127 0.0636 5.0638 C.3 1 noname -0.0274 11 C7 -6.9760 3.3473 2.2771 C.2 1 noname 0.0188 12 N4 -8.7381 1.8429 1.6739 N.2 1 noname -0.2381 13 C8 -3.5602 0.0315 5.8733 C.3 1 noname -0.0467 14 C9 -5.8963 1.2568 5.4158 C.3 1 noname -0.0467 15 C10 -6.3904 4.6445 2.4780 C.2 1 noname 0.0076 16 C11 -8.2936 3.1236 1.7966 C.2 1 noname 0.0315 17 C12 -3.4699 0.9589 7.1222 C.3 1 noname -0.0264 18 C13 -5.1707 2.5805 5.8098 C.3 1 noname -0.0264 19 C14 -4.9656 4.7480 2.4455 C.2 1 noname 0.0328 20 C15 -7.1528 5.8412 2.7212 C.2 1 noname -0.0078 21 C16 -4.1380 2.3708 6.9532 C.3 1 noname 0.0573 22 N5 -4.4002 5.9670 2.6577 N.2 1 noname -0.2209 23 C17 -4.1364 3.5736 2.1908 C.3 1 noname 0.0385 24 C18 -6.5493 7.1068 2.9521 C.2 1 noname 0.0058 25 O2 -4.7108 2.7742 8.1883 O.3 1 noname -0.3813 26 C19 -5.1264 7.1021 2.9114 C.2 1 noname 0.0412 27 C20 -3.6965 2.8460 9.1795 C.3 1 noname 0.0359 28 C21 -4.3538 8.2295 3.2134 C.2 1 noname 0.1001 29 N6 -3.2329 8.5808 2.5626 N.2 1 noname -0.2603 30 N7 -4.5102 9.0249 4.2803 N.2 1 noname -0.1799 31 N8 -2.6924 9.5506 3.2125 N.3 1 noname 0.0008 32 C22 -3.4554 9.8444 4.2839 C.2 1 noname -0.0083 33 H1 -7.8620 -2.2919 1.2952 H 1 noname 0.0529 34 H2 -8.3882 -2.1012 3.0982 H 1 noname 0.0529 35 H3 -4.1525 -1.0244 3.3558 H 1 noname 0.0443 36 H4 -4.2292 0.8527 3.1693 H 1 noname 0.0443 37 H5 -9.4674 -0.5135 1.5832 H 1 noname 0.1303 38 H6 -5.4487 -0.8265 5.3933 H 1 noname 0.0316 39 H7 -3.4822 -0.9814 6.2684 H 1 noname 0.0271 40 H8 -2.8020 0.4087 5.1870 H 1 noname 0.0271 41 H9 -6.4379 1.4838 4.4975 H 1 noname 0.0271 42 H10 -6.4412 0.9470 6.3075 H 1 noname 0.0271 43 H11 -8.9652 3.9368 1.5213 H 1 noname 0.0863 44 H12 -4.0413 0.4529 7.9004 H 1 noname 0.0293 45 H13 -2.4063 1.1504 7.2642 H 1 noname 0.0293 46 H14 -4.5958 2.8845 4.9351 H 1 noname 0.0293 47 H15 -5.9388 3.2402 6.2134 H 1 noname 0.0293 48 H16 -8.2413 5.7862 2.7311 H 1 noname 0.0631 49 H17 -3.3262 3.0624 6.7276 H 1 noname 0.0602 50 H18 -3.8267 3.1348 3.1394 H 1 noname 0.0296 51 H19 -4.7089 2.8412 1.6215 H 1 noname 0.0296 52 H20 -3.2548 3.8678 1.6215 H 1 noname 0.0296 53 H21 -7.1309 8.0084 3.1448 H 1 noname 0.0646 54 H22 -4.1526 2.8137 10.1690 H 1 noname 0.0529 55 H23 -3.0164 2.0020 9.0652 H 1 noname 0.0529 56 H24 -3.1421 3.7775 9.0652 H 1 noname 0.0529 57 H25 -1.8306 9.9976 2.9338 H 1 noname 0.1766 58 H26 -3.2534 10.6149 5.0280 H 1 noname 0.1028 @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 5 8 2 8 5 9 1 9 10 6 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 21 17 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 25 27 1 31 26 28 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 32 1 37 4 33 1 38 4 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 10 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 31 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1