@MOLECULE 50302277 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 10.2241 6.1973 0.7955 O.3 1 noname -0.3786 2 C1 10.1691 5.6545 -0.5588 C.3 1 noname 0.0599 3 C2 9.4556 7.3936 1.1567 C.3 1 noname 0.0599 4 C3 8.7321 5.6214 -1.1473 C.3 1 noname 0.0281 5 C4 8.2572 7.7235 0.2177 C.3 1 noname 0.0281 6 N1 7.8190 6.4782 -0.4038 N.3 1 noname -0.0926 7 C5 6.5557 6.0578 -0.1512 C.2 1 noname 0.0386 8 N2 6.3168 5.4884 1.0722 N.2 1 noname -0.2377 9 C6 5.4843 6.3409 -1.0390 C.2 1 noname -0.0348 10 C7 5.0520 5.2089 1.5041 C.2 1 noname 0.0919 11 C8 4.2002 5.9438 -0.6358 C.2 1 noname 0.0079 12 N3 4.0368 5.4176 0.6064 N.2 1 noname -0.2617 13 N4 4.7761 4.9711 2.8350 N.3 1 noname -0.0216 14 C9 3.6050 4.5167 3.3450 C.2 1 noname -0.0280 15 C10 5.5463 5.2940 3.8915 C.2 1 noname -0.0578 16 N5 3.6389 4.5373 4.6822 N.2 1 noname -0.2226 17 C11 4.8357 5.0130 5.0519 C.2 1 noname 0.0309 18 C12 5.2835 5.1921 6.3555 C.2 1 noname -0.0240 19 C13 4.4581 4.8654 7.4251 C.2 1 noname -0.0061 20 C14 6.5569 5.6980 6.5896 C.2 1 noname -0.0061 21 C15 4.9060 5.0445 8.7287 C.2 1 noname 0.0403 22 C16 7.0048 5.8772 7.8932 C.2 1 noname 0.0403 23 O2 4.1043 4.7272 9.7675 O.3 1 noname -0.2650 24 C17 6.1793 5.5504 8.9627 C.2 1 noname 0.0576 25 O3 8.2415 6.3685 8.1205 O.3 1 noname -0.2650 26 C18 3.3291 5.8602 10.1305 C.3 1 noname 0.0424 27 O4 6.6143 5.7244 10.2288 O.3 1 noname -0.2652 28 C19 8.1809 7.7851 8.1989 C.3 1 noname 0.0424 29 H1 10.7472 6.3539 -1.1627 H 1 noname 0.0580 30 H2 10.4984 4.6203 -0.4577 H 1 noname 0.0580 31 H3 9.0326 7.1576 2.1331 H 1 noname 0.0580 32 H4 10.1679 8.2124 1.0548 H 1 noname 0.0580 33 H5 8.7785 6.0564 -2.1456 H 1 noname 0.0459 34 H6 8.3468 4.6110 -1.0103 H 1 noname 0.0459 35 H7 7.4244 8.0611 0.8346 H 1 noname 0.0459 36 H8 8.6239 8.3519 -0.5940 H 1 noname 0.0459 37 H9 5.6415 6.8437 -1.9933 H 1 noname 0.0672 38 H10 3.3312 6.0439 -1.2862 H 1 noname 0.0841 39 H11 2.7503 4.1799 2.7583 H 1 noname 0.1020 40 H12 6.5535 5.7049 3.8209 H 1 noname 0.0820 41 H13 3.4596 4.4687 7.2415 H 1 noname 0.0658 42 H14 7.2042 5.9542 5.7508 H 1 noname 0.0658 43 H15 3.2791 5.9333 11.2168 H 1 noname 0.0535 44 H16 3.7911 6.7611 9.7266 H 1 noname 0.0535 45 H17 2.3220 5.7559 9.7266 H 1 noname 0.0535 46 H18 6.7553 4.8681 10.6393 H 1 noname 0.2184 47 H19 8.1679 8.0908 9.2451 H 1 noname 0.0535 48 H20 9.0534 8.2139 7.7060 H 1 noname 0.0535 49 H21 7.2751 8.1379 7.7060 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 12 1 15 13 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 24 27 1 31 25 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 9 37 1 41 11 38 1 42 14 39 1 43 15 40 1 44 19 41 1 45 20 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1