@MOLECULE 174370 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 8.7272 -0.2781 1.2552 O.2 1 noname -0.1447 2 N1 8.0267 -0.6493 0.4016 N.2 1 noname -0.0144 3 O2 8.5216 -1.1374 -0.6554 O.3 1 noname -0.1447 4 C1 6.7316 -0.5617 0.5357 C.2 1 noname 0.0420 5 C2 5.9338 -0.3860 -0.6387 C.2 1 noname 0.0342 6 C3 6.1739 -0.6457 1.8510 C.2 1 noname 0.0342 7 C4 4.5234 -0.2780 -0.4823 C.2 1 noname -0.0071 8 C5 4.7600 -0.5380 1.9859 C.2 1 noname -0.0071 9 C6 3.9091 -0.3382 0.8294 C.2 1 noname 0.0030 10 C7 2.4855 -0.1696 0.9142 C.2 1 noname 0.0305 11 N2 1.6822 -0.5261 -0.1443 N.2 1 noname -0.2014 12 C8 1.8632 0.4094 2.0745 C.2 1 noname -0.0076 13 C9 0.3183 -0.3664 -0.1864 C.2 1 noname 0.0516 14 C10 0.4781 0.5804 2.1009 C.2 1 noname -0.0131 15 N3 -0.4364 -0.6732 -1.2808 N.2 1 noname -0.2302 16 C11 -0.2892 0.1854 0.9790 C.2 1 noname -0.0093 17 C12 -1.7974 -0.4978 -1.2968 C.2 1 noname 0.0952 18 C13 -1.6956 0.3693 0.9394 C.2 1 noname 0.0568 19 N4 -2.3633 0.0041 -0.1754 N.2 1 noname -0.2368 20 N5 -2.6505 -0.7136 -2.3473 N.3 1 noname -0.0544 21 N6 -2.4491 1.0133 1.8831 N.3 1 noname -0.0852 22 C14 -2.2970 -0.2365 -3.6673 C.3 1 noname 0.0322 23 C15 -3.9888 -1.2596 -2.1137 C.3 1 noname 0.0322 24 C16 -3.0006 0.3126 3.0230 C.3 1 noname 0.0365 25 C17 -2.7468 2.4019 1.6405 C.3 1 noname 0.0284 26 C18 -3.4692 0.5314 -4.3530 C.3 1 noname 0.0684 27 C19 -5.0832 -0.2382 -2.5728 C.3 1 noname 0.0684 28 C20 -4.4627 0.7533 3.3522 C.3 1 noname 0.0625 29 C21 -2.1100 0.5463 4.2450 C.3 1 noname -0.0469 30 C22 -4.2838 2.6362 1.5879 C.3 1 noname 0.0599 31 O3 -4.5775 0.8112 -3.4518 O.3 1 noname -0.3727 32 C23 -2.9653 1.8875 -4.8396 C.3 1 noname -0.0374 33 C24 -5.6603 0.4925 -1.3632 C.3 1 noname -0.0374 34 O4 -5.0349 1.6058 2.3094 O.3 1 noname -0.3783 35 H1 6.3892 -0.3356 -1.6277 H 1 noname 0.0647 36 H2 6.8083 -0.7878 2.7259 H 1 noname 0.0647 37 H3 3.9093 -0.1482 -1.3735 H 1 noname 0.0630 38 H4 4.3254 -0.6091 2.9830 H 1 noname 0.0630 39 H5 2.4462 0.7212 2.9411 H 1 noname 0.0645 40 H6 0.0044 1.0145 2.9814 H 1 noname 0.0632 41 H7 -1.4912 0.4776 -3.4980 H 1 noname 0.0462 42 H8 -2.1117 -1.1397 -4.2487 H 1 noname 0.0462 43 H9 -4.0603 -2.1354 -2.7586 H 1 noname 0.0462 44 H10 -4.0709 -1.3708 -1.0325 H 1 noname 0.0462 45 H11 -2.9852 -0.7316 2.7106 H 1 noname 0.0492 46 H12 -2.3578 2.9320 2.5099 H 1 noname 0.0459 47 H13 -2.3431 2.6102 0.6497 H 1 noname 0.0459 48 H14 -3.8785 -0.0942 -5.1462 H 1 noname 0.0613 49 H15 -5.8273 -0.7901 -3.1471 H 1 noname 0.0613 50 H16 -5.0808 -0.1445 3.3518 H 1 noname 0.0582 51 H17 -4.4199 1.3850 4.2395 H 1 noname 0.0582 52 H18 -1.8061 -0.4138 4.6620 H 1 noname 0.0247 53 H19 -1.2255 1.1096 3.9476 H 1 noname 0.0247 54 H20 -2.6640 1.1096 4.9959 H 1 noname 0.0247 55 H21 -4.4876 3.5621 2.1258 H 1 noname 0.0580 56 H22 -4.5905 2.5317 0.5471 H 1 noname 0.0580 57 H23 -2.7312 2.5174 -3.9814 H 1 noname 0.0257 58 H24 -2.0682 1.7467 -5.4424 H 1 noname 0.0257 59 H25 -3.7366 2.3667 -5.4424 H 1 noname 0.0257 60 H26 -6.0095 -0.2358 -0.6313 H 1 noname 0.0257 61 H27 -4.8885 1.1176 -0.9141 H 1 noname 0.0257 62 H28 -6.4950 1.1176 -1.6806 H 1 noname 0.0257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 26 22 1 29 27 23 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 27 31 1 37 28 34 1 38 30 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 12 39 1 44 14 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1