@MOLECULE 119025995 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5460 0.2547 2.0860 O.3 1 noname -0.1985 2 O2 -3.1628 -3.3042 1.5093 O.2 1 noname -0.2897 3 O3 0.3550 -0.0352 0.0424 O.2 1 noname -0.2472 4 O4 -6.9059 -4.8332 1.2887 O.3 1 noname -0.1973 5 O5 -6.9240 0.7666 3.0823 O.3 1 noname -0.2184 6 O6 -7.3723 -0.8830 1.6158 O.2 1 noname -0.2553 7 O7 -5.9990 -3.6240 -0.3811 O.2 1 noname -0.2523 8 O8 -10.2174 -9.7510 3.1342 O.3 1 noname -0.2774 9 N1 -2.6270 -1.2573 0.7635 N.3 1 noname -0.0652 10 N2 -5.6881 -2.8940 1.7174 N.3 1 noname -0.0296 11 C1 -1.2633 -1.6087 0.6938 C.3 1 noname 0.1042 12 C2 -0.9546 -2.1826 -0.6905 C.3 1 noname -0.0024 13 C3 -4.9418 -1.7913 1.2535 C.3 1 noname 0.0993 14 C4 -3.5297 -2.1552 1.1813 C.2 1 noname 0.0500 15 C5 0.4575 -2.5464 -0.7627 C.2 1 noname -0.0540 16 C6 -5.1169 -0.6155 2.2166 C.3 1 noname 0.0578 17 C7 -0.4429 -0.4229 0.9230 C.2 1 noname 0.1506 18 C8 0.8655 -3.8242 -0.3980 C.2 1 noname -0.0566 19 C9 1.3939 -1.6150 -1.1961 C.2 1 noname -0.0566 20 C10 -6.5290 -0.2517 2.2888 C.2 1 noname 0.1358 21 C11 0.2519 1.4080 2.3090 C.3 1 noname 0.0815 22 C12 2.2099 -4.1705 -0.4667 C.2 1 noname -0.0604 23 C13 2.7383 -1.9614 -1.2648 C.2 1 noname -0.0604 24 C14 -6.1913 -3.7775 0.8445 C.2 1 noname 0.0512 25 C15 3.1463 -3.2392 -0.9001 C.2 1 noname -0.0616 26 C16 -0.0427 1.9557 3.6299 C.2 1 noname -0.0434 27 C17 -7.4390 -5.7694 0.3636 C.3 1 noname 0.0828 28 C18 -8.1647 -6.8093 1.0872 C.2 1 noname -0.0548 29 C19 0.6204 3.0937 4.0741 C.2 1 noname -0.0497 30 C20 -0.9862 1.3391 4.4433 C.2 1 noname -0.0497 31 C21 -8.7780 -7.8429 0.3890 C.2 1 noname -0.0401 32 C22 -8.2422 -6.7657 2.4744 C.2 1 noname -0.0401 33 C23 0.3400 3.6151 5.3317 C.2 1 noname -0.0585 34 C24 -1.2666 1.8605 5.7009 C.2 1 noname -0.0585 35 C25 -0.6035 2.9985 6.1451 C.2 1 noname -0.0611 36 C26 -9.4688 -8.8330 1.0780 C.2 1 noname -0.0275 37 C27 -8.9331 -7.7557 3.1633 C.2 1 noname -0.0275 38 C28 -9.5464 -8.7894 2.4651 C.2 1 noname 0.0003 39 C29 -9.3297 -10.8121 3.4543 C.3 1 noname 0.0423 40 H1 -1.0414 -2.3567 1.4549 H 1 noname 0.0581 41 H2 -1.5671 -3.0678 -0.8616 H 1 noname 0.0337 42 H3 -1.1765 -1.4346 -1.4517 H 1 noname 0.0337 43 H4 -5.2944 -1.5050 0.2626 H 1 noname 0.0572 44 H5 -2.9117 -0.3656 0.5090 H 1 noname 0.1319 45 H6 -4.7644 -0.9018 3.2075 H 1 noname 0.0394 46 H7 -4.5400 0.2369 1.8580 H 1 noname 0.0394 47 H8 -5.8374 -3.0131 2.6684 H 1 noname 0.1343 48 H9 0.1784 -4.5076 -0.0800 H 1 noname 0.0625 49 H10 1.0945 -0.6774 -1.4637 H 1 noname 0.0625 50 H11 0.0300 2.1560 1.5478 H 1 noname 0.0624 51 H12 1.3061 1.1364 2.2551 H 1 noname 0.0624 52 H13 2.5093 -5.1082 -0.1991 H 1 noname 0.0622 53 H14 3.4254 -1.2780 -1.5829 H 1 noname 0.0622 54 H15 4.1328 -3.4933 -0.9506 H 1 noname 0.0622 55 H16 -8.1193 -5.2592 -0.3184 H 1 noname 0.0625 56 H17 -6.6264 -6.2218 -0.2047 H 1 noname 0.0625 57 H18 1.3128 3.5462 3.4772 H 1 noname 0.0626 58 H19 -1.4728 0.5040 4.1174 H 1 noname 0.0626 59 H20 -7.8176 0.7561 3.4846 H 1 noname 0.2213 60 H21 -8.7211 -7.8749 -0.6289 H 1 noname 0.0627 61 H22 -7.7922 -6.0072 2.9868 H 1 noname 0.0627 62 H23 0.8266 4.4502 5.6577 H 1 noname 0.0622 63 H24 -1.9590 1.4080 6.2978 H 1 noname 0.0622 64 H25 -0.8093 3.3811 7.0680 H 1 noname 0.0622 65 H26 -9.9189 -9.5915 0.5656 H 1 noname 0.0650 66 H27 -8.9900 -7.7237 4.1812 H 1 noname 0.0650 67 H28 -9.8715 -11.5885 3.9946 H 1 noname 0.0535 68 H29 -8.9163 -11.2294 2.5362 H 1 noname 0.0535 69 H30 -8.5201 -10.4330 4.0780 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 21 1 3 2 14 2 4 3 17 2 5 4 24 1 6 4 27 1 7 5 20 1 8 5 59 1 9 6 20 2 10 7 24 2 11 8 38 1 12 8 39 1 13 11 9 1 14 9 14 1 15 9 44 1 16 13 10 1 17 10 24 1 18 10 47 1 19 11 12 1 20 11 17 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 14 1 26 13 16 1 27 13 43 1 28 15 18 2 29 15 19 1 30 16 20 1 31 16 45 1 32 16 46 1 33 18 22 1 34 18 48 1 35 19 23 2 36 19 49 1 37 21 26 1 38 21 50 1 39 21 51 1 40 22 25 2 41 22 52 1 42 23 25 1 43 23 53 1 44 25 54 1 45 26 29 2 46 26 30 1 47 27 28 1 48 27 55 1 49 27 56 1 50 28 31 2 51 28 32 1 52 29 33 1 53 29 57 1 54 30 34 2 55 30 58 1 56 31 36 1 57 31 60 1 58 32 37 2 59 32 61 1 60 33 35 2 61 33 62 1 62 34 35 1 63 34 63 1 64 35 64 1 65 36 38 2 66 36 65 1 67 37 38 1 68 37 66 1 69 39 67 1 70 39 68 1 71 39 69 1 @SUBSTRUCTURE 1 noname 1