@MOLECULE 118796521 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.9083 -1.3542 -0.8499 O.2 1 noname -0.2744 2 N1 -3.1964 -3.4692 0.9364 N.3 1 noname -0.3028 3 N2 -0.3197 -0.9778 -0.4784 N.3 1 noname -0.1310 4 C1 -1.5324 -1.1093 0.3524 C.3 1 noname 0.0245 5 C2 -1.4441 -1.7262 1.7950 C.3 1 noname -0.0237 6 C3 -2.7923 -1.4481 -0.4920 C.3 1 noname -0.0237 7 C4 -2.4586 -2.8659 2.1055 C.3 1 noname -0.0003 8 C5 -3.0559 -2.9523 -0.4502 C.3 1 noname -0.0003 9 C6 -3.0633 -4.9067 0.7583 C.3 1 noname 0.0023 10 C7 -3.3897 -5.8205 1.9461 C.3 1 noname 0.0131 11 C8 -0.3389 0.0440 -1.4692 C.2 1 noname -0.0207 12 C9 0.8104 -1.8234 -0.4855 C.2 1 noname 0.1336 13 C10 1.0517 -3.2812 -0.2890 C.3 1 noname 0.0215 14 C11 -3.1867 -7.2665 1.7266 C.2 1 noname -0.0570 15 C12 -0.9354 1.3090 -1.2459 C.2 1 noname -0.0347 16 C13 0.1937 -0.1881 -2.7766 C.2 1 noname -0.0347 17 C14 0.0800 -4.3019 0.2706 C.3 1 noname -0.0478 18 C15 -3.4844 -8.1231 2.8128 C.2 1 noname -0.0637 19 C16 -2.7348 -7.8291 0.4996 C.2 1 noname -0.0637 20 C17 -1.0754 2.2464 -2.2806 C.2 1 noname -0.0540 21 C18 0.0794 0.7497 -3.8093 C.2 1 noname -0.0540 22 C19 0.7451 -5.6795 0.2946 C.3 1 noname -0.0649 23 C20 -0.5808 1.9637 -3.5642 C.2 1 noname -0.0613 24 C21 -3.3460 -9.5210 2.6501 C.2 1 noname -0.0630 25 C22 -2.6022 -9.2067 0.3476 C.2 1 noname -0.0630 26 C23 -2.9092 -10.0507 1.4220 C.2 1 noname -0.0684 27 H1 -1.7873 -0.0617 0.5128 H 1 noname 0.0477 28 H2 -3.6540 -0.9169 -0.0880 H 1 noname 0.0296 29 H3 -2.6661 -1.1003 -1.5173 H 1 noname 0.0296 30 H4 -1.5498 -0.9338 2.5361 H 1 noname 0.0296 31 H5 -0.4128 -2.0576 1.9165 H 1 noname 0.0296 32 H6 -3.9598 -3.1786 -1.0157 H 1 noname 0.0431 33 H7 -2.2023 -3.4632 -0.8957 H 1 noname 0.0431 34 H8 -3.1767 -2.5205 2.8492 H 1 noname 0.0431 35 H9 -1.8984 -3.6589 2.6010 H 1 noname 0.0431 36 H10 -3.6415 -5.2202 -0.1109 H 1 noname 0.0434 37 H11 -2.0275 -5.1134 0.4891 H 1 noname 0.0434 38 H12 -4.4151 -5.6427 2.2703 H 1 noname 0.0329 39 H13 -2.8058 -5.5290 2.8191 H 1 noname 0.0329 40 H14 1.5401 -3.6911 -1.1730 H 1 noname 0.0361 41 H15 1.9135 -3.3160 0.3775 H 1 noname 0.0361 42 H16 -1.2949 1.5410 -0.3203 H 1 noname 0.0639 43 H17 0.6706 -1.0625 -3.0171 H 1 noname 0.0639 44 H18 -0.8099 -4.3389 -0.3577 H 1 noname 0.0268 45 H19 -0.2024 -4.0170 1.2841 H 1 noname 0.0268 46 H20 -3.8076 -7.7624 3.7233 H 1 noname 0.0625 47 H21 -2.4966 -7.2676 -0.3205 H 1 noname 0.0625 48 H22 -1.5485 3.1322 -2.1003 H 1 noname 0.0623 49 H23 0.4607 0.5427 -4.7384 H 1 noname 0.0623 50 H24 0.0466 -6.4132 0.6969 H 1 noname 0.0230 51 H25 1.0276 -5.9643 -0.7189 H 1 noname 0.0230 52 H26 1.6350 -5.6424 0.9230 H 1 noname 0.0230 53 H27 -0.6981 2.6345 -4.3186 H 1 noname 0.0622 54 H28 -3.5672 -10.1450 3.4268 H 1 noname 0.0622 55 H29 -2.2833 -9.5656 -0.5574 H 1 noname 0.0622 56 H30 -2.8087 -11.0575 1.2964 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 27 1 11 5 7 1 12 5 30 1 13 5 31 1 14 6 8 1 15 6 28 1 16 6 29 1 17 7 34 1 18 7 35 1 19 8 32 1 20 8 33 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 14 1 25 10 38 1 26 10 39 1 27 11 15 2 28 11 16 1 29 12 13 1 30 13 17 1 31 13 40 1 32 13 41 1 33 14 18 2 34 14 19 1 35 15 20 1 36 15 42 1 37 16 21 2 38 16 43 1 39 17 22 1 40 17 44 1 41 17 45 1 42 18 24 1 43 18 46 1 44 19 25 2 45 19 47 1 46 20 23 2 47 20 48 1 48 21 23 1 49 21 49 1 50 22 50 1 51 22 51 1 52 22 52 1 53 23 53 1 54 24 26 2 55 24 54 1 56 25 26 1 57 25 55 1 58 26 56 1 @SUBSTRUCTURE 1 noname 1