@MOLECULE 101494198 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 5.4960 0.5922 2.5398 O.2 1 noname -0.2885 2 O2 7.7161 3.2371 -1.7289 O.2 1 noname -0.2885 3 O3 4.2384 5.7499 2.7527 O.3 1 noname -0.2449 4 O4 2.1861 4.8228 3.5520 O.3 1 noname -0.2453 5 N1 6.0263 1.8290 -0.7085 N.3 1 noname -0.0476 6 N2 7.1613 2.2306 1.8681 N.3 1 noname -0.0582 7 N3 2.7539 1.2221 -2.1962 N.3 1 noname -0.0662 8 C1 6.2282 0.6210 0.1754 C.3 1 noname 0.0960 9 C2 4.6070 2.3632 -0.8865 C.3 1 noname 0.0816 10 C3 5.2342 -0.5248 -0.1071 C.3 1 noname -0.0009 11 C4 3.8543 1.1857 -1.4166 C.2 1 noname -0.0870 12 C5 4.1685 -0.1288 -1.0554 C.2 1 noname -0.0198 13 C6 6.2120 1.0947 1.6468 C.2 1 noname 0.0535 14 C7 3.3404 -0.9258 -1.8173 C.2 1 noname -0.0289 15 C8 7.1732 2.7795 -0.7001 C.2 1 noname 0.0565 16 C9 3.9278 2.9979 0.3130 C.2 1 noname -0.0442 17 C10 7.6095 3.1303 0.7503 C.3 1 noname 0.0799 18 C11 2.4429 -0.0542 -2.4812 C.2 1 noname -0.0860 19 C12 7.6517 2.4647 3.1692 C.3 1 noname 0.0035 20 C13 3.3564 -2.3319 -2.0558 C.2 1 noname -0.0394 21 C14 4.5112 4.1592 0.9156 C.2 1 noname -0.0077 22 C15 2.6851 2.4818 0.8415 C.2 1 noname -0.0497 23 C16 1.4518 -0.5440 -3.3762 C.2 1 noname -0.0437 24 C17 3.8474 4.7020 2.0383 C.2 1 noname 0.0333 25 C18 2.4044 -2.8205 -2.9930 C.2 1 noname -0.0540 26 C19 2.0011 3.0339 1.9437 C.2 1 noname -0.0154 27 C20 6.7159 3.4287 3.9012 C.3 1 noname -0.0519 28 C21 1.4586 -1.9503 -3.6253 C.2 1 noname -0.0511 29 C22 2.6514 4.1484 2.5019 C.2 1 noname 0.0309 30 C23 3.1823 5.8448 3.7287 C.3 1 noname 0.1587 31 H1 7.2141 0.1725 0.0095 H 1 noname 0.0572 32 H2 4.6208 3.1156 -1.6855 H 1 noname 0.0588 33 H3 4.7835 -0.8540 0.8292 H 1 noname 0.0338 34 H4 5.7330 -1.3933 -0.5372 H 1 noname 0.0338 35 H5 7.3270 4.1586 0.9761 H 1 noname 0.0532 36 H6 8.6924 3.2489 0.7880 H 1 noname 0.0532 37 H7 2.2797 2.0145 -2.4931 H 1 noname 0.1525 38 H8 7.7008 1.5220 3.7141 H 1 noname 0.0433 39 H9 8.6485 2.9016 3.1086 H 1 noname 0.0433 40 H10 4.0129 -2.9517 -1.5813 H 1 noname 0.0629 41 H11 5.3677 4.5755 0.5503 H 1 noname 0.0654 42 H12 2.2766 1.6649 0.3874 H 1 noname 0.0627 43 H13 0.7723 0.0762 -3.8167 H 1 noname 0.0642 44 H14 2.3950 -3.8148 -3.2203 H 1 noname 0.0622 45 H15 1.1213 2.6616 2.3009 H 1 noname 0.0651 46 H16 7.0951 3.6097 4.9070 H 1 noname 0.0243 47 H17 5.7192 2.9918 3.9618 H 1 noname 0.0243 48 H18 6.6668 4.3715 3.3563 H 1 noname 0.0243 49 H19 0.7730 -2.3447 -4.2695 H 1 noname 0.0623 50 H20 2.7123 6.8259 3.6612 H 1 noname 0.0892 51 H21 3.5941 5.8012 4.7370 H 1 noname 0.0892 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 30 1 5 4 29 1 6 4 30 1 7 5 8 1 8 5 9 1 9 5 15 1 10 6 13 1 11 6 17 1 12 6 19 1 13 7 11 1 14 7 18 1 15 7 37 1 16 8 10 1 17 8 13 1 18 8 31 1 19 9 11 1 20 9 16 1 21 9 32 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 12 2 26 12 14 1 27 14 18 1 28 14 20 2 29 15 17 1 30 16 21 2 31 16 22 1 32 17 35 1 33 17 36 1 34 18 23 2 35 19 27 1 36 19 38 1 37 19 39 1 38 20 25 1 39 20 40 1 40 21 24 1 41 21 41 1 42 22 26 2 43 22 42 1 44 23 28 1 45 23 43 1 46 24 29 2 47 25 28 2 48 25 44 1 49 26 29 1 50 26 45 1 51 27 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 30 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1