@MOLECULE 222635 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.0198 1.7972 1.2374 S.2 1 noname 0.1417 2 O1 -1.3596 1.0332 1.0331 O.2 1 noname -0.3061 3 C1 1.1064 1.3774 -0.0417 C.2 1 noname 0.0197 4 C2 0.7405 1.3223 2.8170 C.3 1 noname -0.0008 5 C3 2.4181 1.9187 -0.1084 C.2 1 noname 0.0746 6 C4 0.7285 0.4804 -1.0672 C.2 1 noname 0.0449 7 N1 3.2425 1.5729 -1.1459 N.2 1 noname -0.2244 8 N2 2.9583 2.7457 0.8341 N.3 1 noname -0.0851 9 N3 1.6308 0.1865 -2.0602 N.2 1 noname -0.2492 10 C5 2.9020 0.7152 -2.1483 C.2 1 noname 0.0800 11 C6 2.6942 4.1826 0.7755 C.3 1 noname 0.0281 12 C7 3.9535 2.1657 1.7289 C.3 1 noname 0.0281 13 C8 3.8408 0.4569 -3.2150 C.2 1 noname -0.0181 14 C9 4.0105 5.0050 0.9865 C.3 1 noname 0.0599 15 C10 5.2337 3.0534 1.7807 C.3 1 noname 0.0599 16 C11 3.4871 -0.4509 -4.2659 C.2 1 noname -0.0118 17 C12 5.1176 1.1459 -3.2477 C.2 1 noname -0.0118 18 O2 5.1757 4.1498 0.8342 O.3 1 noname -0.3786 19 C13 4.3964 -0.6867 -5.3352 C.2 1 noname -0.0219 20 C14 6.0322 0.9210 -4.3198 C.2 1 noname -0.0219 21 C15 5.6668 -0.0208 -5.3445 C.2 1 noname -0.0033 22 N4 6.5688 -0.3333 -6.3317 N.3 1 noname -0.1235 23 C16 7.2243 -1.6007 -6.5046 C.2 1 noname 0.1200 24 O3 7.4903 -2.3160 -5.5146 O.2 1 noname -0.2544 25 N5 7.5712 -2.0365 -7.8350 N.3 1 noname -0.1270 26 C17 7.4665 -3.2938 -8.4261 C.2 1 noname -0.0201 27 C18 8.4947 -3.7161 -9.3513 C.2 1 noname -0.0259 28 C19 6.3968 -4.1922 -8.0764 C.2 1 noname -0.0259 29 C20 8.4753 -5.0467 -9.8676 C.2 1 noname -0.0258 30 C21 6.3586 -5.5190 -8.5804 C.2 1 noname -0.0258 31 C22 7.4118 -5.9534 -9.4665 C.2 1 noname -0.0191 32 N6 7.3552 -7.2510 -9.9566 N.3 1 noname -0.1263 33 C23 7.1257 -7.4718 -11.3857 C.2 1 noname 0.1469 34 C24 7.3439 -8.4156 -9.0693 C.3 1 noname 0.0345 35 O4 6.3686 -6.7752 -12.0956 O.2 1 noname -0.2649 36 C25 7.9642 -8.7115 -11.9162 C.3 1 noname 0.1208 37 C26 8.3331 -9.5193 -9.6055 C.3 1 noname 0.0610 38 O5 7.9479 -9.8238 -10.9761 O.3 1 noname -0.3707 39 H1 0.7734 0.2351 2.8892 H 1 noname 0.0313 40 H2 1.7519 1.7220 2.8898 H 1 noname 0.0313 41 H3 0.1325 1.7220 3.6286 H 1 noname 0.0313 42 H4 -0.2573 0.0160 -1.0921 H 1 noname 0.0849 43 H5 2.3476 4.3681 -0.2411 H 1 noname 0.0459 44 H6 2.0374 4.3870 1.6210 H 1 noname 0.0459 45 H7 3.4970 2.1854 2.7185 H 1 noname 0.0459 46 H8 4.2290 1.2140 1.2746 H 1 noname 0.0459 47 H9 4.0828 5.7332 0.1786 H 1 noname 0.0580 48 H10 4.0339 5.3380 2.0241 H 1 noname 0.0580 49 H11 5.2628 3.5307 2.7602 H 1 noname 0.0580 50 H12 6.0716 2.4408 1.4479 H 1 noname 0.0580 51 H13 2.5249 -0.9629 -4.2518 H 1 noname 0.0630 52 H14 5.3935 1.8422 -2.4559 H 1 noname 0.0630 53 H15 4.1226 -1.3704 -6.1388 H 1 noname 0.0639 54 H16 6.9827 1.4534 -4.3549 H 1 noname 0.0639 55 H17 6.7634 0.4208 -6.9747 H 1 noname 0.1385 56 H18 7.9531 -1.3414 -8.4604 H 1 noname 0.1385 57 H19 9.2845 -3.0311 -9.6597 H 1 noname 0.0639 58 H20 5.5970 -3.8599 -7.4145 H 1 noname 0.0639 59 H21 9.2585 -5.3646 -10.5558 H 1 noname 0.0640 60 H22 5.5443 -6.1850 -8.2952 H 1 noname 0.0640 61 H23 7.7299 -8.0546 -8.1160 H 1 noname 0.0463 62 H24 6.3315 -8.8146 -9.1314 H 1 noname 0.0463 63 H25 7.4644 -9.0955 -12.8055 H 1 noname 0.0664 64 H26 9.0102 -8.4091 -11.9666 H 1 noname 0.0664 65 H27 9.3323 -9.0880 -9.6655 H 1 noname 0.0580 66 H28 8.1682 -10.4358 -9.0389 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 2 10 8 11 1 11 8 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 18 1 20 16 19 1 21 17 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 2 39 33 36 1 40 34 37 1 41 36 38 1 42 37 38 1 43 4 39 1 44 4 40 1 45 4 41 1 46 6 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 17 52 1 57 19 53 1 58 20 54 1 59 22 55 1 60 25 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 34 61 1 66 34 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1