@MOLECULE 50194899 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3214 -1.4319 -0.6439 S 1 noname -0.0324 2 O1 -0.4526 -2.8284 0.1048 O.2 1 noname -0.1968 3 O2 -0.3363 -1.6698 -2.2159 O.2 1 noname -0.1968 4 C1 1.1647 -0.6715 -0.1898 C.2 1 noname 0.0134 5 C2 -1.7023 -0.3726 -0.1842 C.3 1 noname 0.0505 6 C3 1.2259 0.7553 -0.1971 C.2 1 noname 0.0143 7 C4 2.2680 -1.5025 0.1732 C.2 1 noname 0.0143 8 C5 2.4503 1.3853 0.1882 C.2 1 noname -0.0288 9 C6 3.4936 -0.8751 0.5589 C.2 1 noname -0.0288 10 C7 3.5652 0.5617 0.5739 C.2 1 noname -0.0140 11 C8 4.8058 1.2011 0.9809 C.3 1 noname 0.0282 12 N1 5.5547 1.3454 -0.2469 N.3 1 noname -0.0653 13 C9 6.8388 1.9808 0.0135 C.2 1 noname 0.0408 14 O3 7.2402 2.3505 1.1381 O.2 1 noname -0.2850 15 C10 7.5958 2.1242 -1.2425 C.2 1 noname 0.0384 16 N2 8.8456 2.7161 -1.1510 N.2 1 noname -0.2265 17 C11 7.1115 1.6902 -2.5262 C.2 1 noname -0.0117 18 C12 9.6926 2.9330 -2.2124 C.2 1 noname 0.0666 19 C13 7.9600 1.8984 -3.6448 C.2 1 noname 0.0077 20 O4 10.8993 3.5164 -2.0511 O.3 1 noname -0.2389 21 C14 9.2297 2.5099 -3.4894 C.2 1 noname 0.0144 22 N3 7.5561 1.5122 -4.8627 N.3 1 noname -0.1471 23 C15 10.7274 4.8171 -1.5081 C.3 1 noname 0.0523 24 C16 10.0195 2.6954 -4.5809 C.2 1 noname -0.0357 25 C17 12.0950 5.4783 -1.3253 C.3 1 noname -0.0410 26 C18 11.3433 2.6861 -4.4532 C.2 1 noname -0.0770 27 H1 -1.7728 -0.3185 0.9022 H 1 noname 0.0430 28 H2 -1.5434 0.6272 -0.5882 H 1 noname 0.0430 29 H3 -2.6268 -0.7851 -0.5882 H 1 noname 0.0430 30 H4 0.3596 1.3487 -0.4894 H 1 noname 0.0638 31 H5 2.1768 -2.5885 0.1563 H 1 noname 0.0638 32 H6 2.5323 2.4722 0.1880 H 1 noname 0.0626 33 H7 4.3567 -1.4805 0.8361 H 1 noname 0.0626 34 H8 4.5652 2.2006 1.3431 H 1 noname 0.0483 35 H9 5.3478 0.5051 1.6212 H 1 noname 0.0483 36 H10 5.2284 1.0459 -1.1546 H 1 noname 0.1317 37 H11 6.1356 1.2199 -2.6470 H 1 noname 0.0664 38 H12 6.5736 1.3667 -5.0463 H 1 noname 0.1243 39 H13 8.2341 1.3667 -5.5970 H 1 noname 0.1243 40 H14 10.1796 5.3782 -2.2651 H 1 noname 0.0569 41 H15 10.2914 4.6648 -0.5208 H 1 noname 0.0569 42 H16 9.5868 2.8533 -5.5688 H 1 noname 0.0624 43 H17 12.3093 5.5819 -0.2616 H 1 noname 0.0254 44 H18 12.8624 4.8608 -1.7921 H 1 noname 0.0254 45 H19 12.0877 6.4633 -1.7921 H 1 noname 0.0254 46 H20 11.8791 1.7383 -4.4009 H 1 noname 0.0538 47 H21 11.8924 3.6262 -4.4009 H 1 noname 0.0538 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 2 28 5 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 17 37 1 39 22 38 1 40 22 39 1 41 23 40 1 42 23 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 @SUBSTRUCTURE 1 noname 1