@MOLECULE 174728 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.7711 3.7630 -5.5384 O.2 1 noname -0.3035 2 C1 4.8617 3.6597 -4.7317 C.2 1 noname 0.0889 3 C2 5.1026 3.1396 -3.4984 C.2 1 noname -0.0075 4 C3 4.0550 3.0093 -2.5391 C.2 1 noname 0.0187 5 C4 6.4130 2.7075 -3.1253 C.2 1 noname -0.0031 6 C5 4.3246 2.4492 -1.2317 C.2 1 noname -0.0058 7 C6 6.7086 2.1643 -1.8354 C.2 1 noname -0.0357 8 C7 3.2965 2.2960 -0.2605 C.2 1 noname 0.0830 9 C8 5.6513 2.0408 -0.8884 C.2 1 noname -0.0017 10 N1 3.4646 1.8083 1.0062 N.2 1 noname -0.2169 11 N2 2.0539 2.6744 -0.5959 N.2 1 noname -0.2239 12 C9 2.4573 1.7519 1.9188 C.2 1 noname 0.0564 13 C10 1.0076 2.6779 0.2527 C.2 1 noname 0.0617 14 N3 2.6864 1.2372 3.1662 N.2 1 noname -0.2040 15 C11 1.1630 2.2444 1.5817 C.2 1 noname 0.0083 16 N4 -0.0895 3.1992 -0.2685 N.3 1 noname -0.0854 17 C12 1.7276 1.1979 4.1460 C.2 1 noname 0.0301 18 C13 0.1608 2.2507 2.5960 C.2 1 noname -0.0086 19 C14 -1.0642 2.3488 -0.8919 C.3 1 noname 0.0365 20 C15 -0.0619 4.6238 -0.3942 C.3 1 noname 0.0284 21 C16 2.0195 0.6438 5.3869 C.2 1 noname -0.0382 22 C17 0.4337 1.7265 3.8865 C.2 1 noname -0.0094 23 C18 -1.7481 3.0539 -2.1198 C.3 1 noname 0.0625 24 C19 -2.1320 1.9604 0.1328 C.3 1 noname -0.0469 25 C20 -0.0606 4.9339 -1.9243 C.3 1 noname 0.0599 26 C21 2.9552 -0.3791 5.4886 C.2 1 noname -0.0113 27 C22 1.3757 1.1125 6.5262 C.2 1 noname -0.0221 28 O2 -0.9863 4.1335 -2.7330 O.3 1 noname -0.3783 29 C23 3.2471 -0.9332 6.7295 C.2 1 noname -0.0052 30 C24 1.6677 0.5584 7.7671 C.2 1 noname -0.0188 31 C25 2.6033 -0.4644 7.8687 C.2 1 noname 0.0214 32 C26 4.2299 -2.0076 6.8362 C.3 1 noname 0.0708 33 O3 2.8868 -1.0026 9.0739 O.3 1 noname -0.2736 34 O4 5.2912 -1.5957 7.6850 O.3 1 noname -0.3914 35 C27 2.0157 -2.0965 9.3206 C.3 1 noname 0.0423 36 H1 3.8940 4.0104 -5.0906 H 1 noname 0.1098 37 H2 3.0500 3.3373 -2.8047 H 1 noname 0.0637 38 H3 7.2192 2.7957 -3.8536 H 1 noname 0.0630 39 H4 7.7205 1.8505 -1.5790 H 1 noname 0.0623 40 H5 5.8578 1.6329 0.1011 H 1 noname 0.0630 41 H6 -0.8261 2.6612 2.3823 H 1 noname 0.0632 42 H7 -0.4857 1.4795 -1.2047 H 1 noname 0.0492 43 H8 -0.9978 4.9810 0.0356 H 1 noname 0.0459 44 H9 0.8898 4.9440 0.0298 H 1 noname 0.0459 45 H10 -0.3332 1.7299 4.6610 H 1 noname 0.0645 46 H11 -1.8274 2.3079 -2.9106 H 1 noname 0.0582 47 H12 -2.6445 3.5471 -1.7440 H 1 noname 0.0582 48 H13 -1.7387 2.1034 1.1393 H 1 noname 0.0247 49 H14 -3.0132 2.5869 -0.0054 H 1 noname 0.0247 50 H15 -2.4047 0.9141 -0.0054 H 1 noname 0.0247 51 H16 -0.4222 5.9560 -2.0368 H 1 noname 0.0580 52 H17 0.9262 4.6607 -2.2981 H 1 noname 0.0580 53 H18 3.4600 -0.7467 4.5952 H 1 noname 0.0634 54 H19 0.6420 1.9147 6.4465 H 1 noname 0.0630 55 H20 1.1628 0.9260 8.6605 H 1 noname 0.0650 56 H21 3.7425 -2.8428 7.3393 H 1 noname 0.0615 57 H22 4.6658 -2.1466 5.8469 H 1 noname 0.0615 58 H23 5.0260 -1.6986 8.6019 H 1 noname 0.2105 59 H24 1.9040 -2.2368 10.3957 H 1 noname 0.0535 60 H25 1.0410 -1.8919 8.8777 H 1 noname 0.0535 61 H26 2.4334 -3.0007 8.8777 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 2 36 1 41 4 37 1 42 5 38 1 43 7 39 1 44 9 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 30 55 1 60 32 56 1 61 32 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1