@MOLECULE 222656 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.1218 1.3302 4.8485 O.2 1 noname -0.2544 2 C1 2.3590 1.2646 4.6826 C.2 1 noname 0.1202 3 N1 2.7930 0.5506 3.5442 N.3 1 noname -0.1237 4 N2 3.1466 1.9123 5.6543 N.3 1 noname -0.1233 5 C2 1.8737 0.1051 2.6379 C.2 1 noname -0.0050 6 C3 2.5639 2.6287 6.6739 C.2 1 noname -0.0057 7 C4 2.2628 -1.1096 2.0107 C.2 1 noname -0.0221 8 C5 0.6184 0.7703 2.3629 C.2 1 noname -0.0221 9 C6 3.4982 3.1694 7.6029 C.2 1 noname -0.0199 10 C7 1.1325 2.8556 6.8586 C.2 1 noname -0.0199 11 C8 1.3671 -1.7168 1.0930 C.2 1 noname -0.0136 12 C9 -0.2621 0.1680 1.4523 C.2 1 noname -0.0136 13 C10 3.0381 3.9302 8.7219 C.2 1 noname -0.0103 14 C11 0.6719 3.6113 7.9695 C.2 1 noname -0.0103 15 C12 0.1098 -1.0672 0.8251 C.2 1 noname -0.0183 16 C13 1.6364 4.1344 8.8827 C.2 1 noname -0.0112 17 C14 -0.7790 -1.6427 -0.1028 C.2 1 noname 0.0541 18 C15 1.1908 4.8728 9.9728 C.2 1 noname 0.0067 19 N3 -1.9755 -1.0185 -0.3424 N.2 1 noname -0.2228 20 N4 -0.4888 -2.7795 -0.7947 N.2 1 noname -0.2475 21 O2 -0.0329 5.0671 10.1379 O.2 1 noname -0.2978 22 N5 2.0731 5.3763 10.8467 N.3 1 noname -0.0883 23 C16 -2.8641 -1.4746 -1.2417 C.2 1 noname 0.0692 24 C17 -1.3440 -3.3419 -1.6753 C.2 1 noname 0.0406 25 N6 -3.9333 -0.6598 -1.4557 N.3 1 noname -0.0808 26 C18 -2.5823 -2.6913 -1.9219 C.2 1 noname 0.0400 27 C19 -5.1885 -0.9015 -0.7734 C.3 1 noname 0.0282 28 C20 -3.6920 0.5442 -2.2189 C.3 1 noname 0.0282 29 O3 -3.4891 -3.2362 -2.7820 O.3 1 noname -0.2573 30 C21 -5.8424 0.4210 -0.2538 C.3 1 noname 0.0599 31 C22 -3.9354 1.7665 -1.2826 C.3 1 noname 0.0599 32 C23 -3.0873 -2.8732 -4.1028 C.3 1 noname 0.0663 33 O4 -4.9396 1.5736 -0.2320 O.3 1 noname -0.3786 34 C24 -4.1232 -3.2312 -5.1681 C.3 1 noname 0.0225 35 N7 -3.8528 -2.4505 -6.4104 N.3 1 noname -0.2964 36 C25 -4.5209 -3.1433 -7.5608 C.3 1 noname 0.0220 37 C26 -4.1000 -0.9634 -6.2675 C.3 1 noname 0.0220 38 C27 -5.2380 -2.2381 -8.6244 C.3 1 noname 0.0595 39 C28 -5.4822 -0.4797 -6.7880 C.3 1 noname 0.0595 40 O5 -5.8080 -0.9799 -8.1242 O.3 1 noname -0.3786 41 H1 3.7699 0.3567 3.3767 H 1 noname 0.1385 42 H2 4.1547 1.8617 5.6192 H 1 noname 0.1385 43 H3 3.2283 -1.5660 2.2290 H 1 noname 0.0639 44 H4 0.3399 1.7124 2.8352 H 1 noname 0.0639 45 H5 4.5653 3.0010 7.4574 H 1 noname 0.0639 46 H6 0.3988 2.4561 6.1586 H 1 noname 0.0639 47 H7 1.6369 -2.6549 0.6080 H 1 noname 0.0630 48 H8 -1.2157 0.6499 1.2364 H 1 noname 0.0630 49 H9 3.7438 4.3474 9.4402 H 1 noname 0.0631 50 H10 -0.3939 3.7851 8.1174 H 1 noname 0.0631 51 H11 2.8391 4.8064 11.1760 H 1 noname 0.1274 52 H12 1.9720 6.3257 11.1760 H 1 noname 0.1274 53 H13 -1.0501 -4.2722 -2.1616 H 1 noname 0.0869 54 H14 -5.8455 -1.3152 -1.5384 H 1 noname 0.0459 55 H15 -4.9207 -1.5004 0.0971 H 1 noname 0.0459 56 H16 -2.6349 0.5209 -2.4839 H 1 noname 0.0459 57 H17 -4.4500 0.5564 -3.0020 H 1 noname 0.0459 58 H18 -6.6167 0.6960 -0.9701 H 1 noname 0.0580 59 H19 -6.1009 0.2586 0.7926 H 1 noname 0.0580 60 H20 -3.0063 1.9314 -0.7370 H 1 noname 0.0580 61 H21 -4.3496 2.5592 -1.9057 H 1 noname 0.0580 62 H22 -3.0109 -1.7862 -4.0790 H 1 noname 0.0585 63 H23 -2.2015 -3.4777 -4.2976 H 1 noname 0.0585 64 H24 -3.9712 -4.2794 -5.4255 H 1 noname 0.0454 65 H25 -5.0927 -2.8955 -4.7999 H 1 noname 0.0454 66 H26 -3.7029 -3.6357 -8.0868 H 1 noname 0.0454 67 H27 -5.3054 -3.7388 -7.0940 H 1 noname 0.0454 68 H28 -4.0986 -0.7769 -5.1936 H 1 noname 0.0454 69 H29 -3.3535 -0.4886 -6.9041 H 1 noname 0.0454 70 H30 -4.4714 -1.9178 -9.3299 H 1 noname 0.0579 71 H31 -6.1042 -2.7976 -8.9776 H 1 noname 0.0579 72 H32 -6.2395 -0.9149 -6.1359 H 1 noname 0.0579 73 H33 -5.4193 0.6023 -6.9038 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 33 1 37 32 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 40 1 44 39 40 1 45 3 41 1 46 4 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 22 51 1 56 22 52 1 57 24 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 34 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1