@MOLECULE 50389281 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5386 0.9233 -0.1527 S 1 noname 0.0502 2 O1 -0.9717 1.3418 1.3395 O.2 1 noname -0.1893 3 O2 -1.6255 -0.0861 -0.7757 O.2 1 noname -0.1893 4 C1 1.1350 0.1356 -0.1490 C.3 1 noname 0.1002 5 C2 -0.3163 2.4185 -1.2223 C.3 1 noname 0.0875 6 C3 1.8304 1.1380 -0.9646 C.2 1 noname 0.0355 7 C4 1.1333 2.2629 -1.4774 C.2 1 noname 0.0085 8 N1 3.1545 0.9640 -1.2194 N.2 1 noname -0.2455 9 C5 1.9320 3.1575 -2.2311 C.2 1 noname 0.0547 10 C6 3.9073 1.8325 -1.9422 C.2 1 noname 0.0728 11 N2 3.2767 2.9244 -2.4259 N.2 1 noname -0.2292 12 N3 1.4093 4.2084 -2.8957 N.3 1 noname -0.0899 13 C7 5.2597 1.6090 -2.1729 C.2 1 noname -0.0185 14 C8 1.2036 5.4958 -2.2847 C.3 1 noname 0.0281 15 C9 1.2289 4.0294 -4.2966 C.3 1 noname 0.0281 16 C10 5.9978 2.5212 -2.9180 C.2 1 noname -0.0122 17 C11 5.8740 0.4731 -1.6585 C.2 1 noname -0.0122 18 C12 1.6182 6.7024 -3.2239 C.3 1 noname 0.0599 19 C13 2.1629 5.0130 -5.0721 C.3 1 noname 0.0599 20 C14 7.3501 2.2977 -3.1486 C.2 1 noname -0.0223 21 C15 7.2264 0.2496 -1.8891 C.2 1 noname -0.0223 22 O3 2.3251 6.3391 -4.4643 O.3 1 noname -0.3786 23 C16 7.9645 1.1618 -2.6342 C.2 1 noname -0.0036 24 N4 9.2682 0.9463 -2.8566 N.3 1 noname -0.1344 25 C17 9.8410 1.4031 -3.9786 C.2 1 noname 0.0382 26 O4 11.0571 1.2021 -4.1860 O.2 1 noname -0.2747 27 N5 9.1100 2.0754 -4.8782 N.3 1 noname -0.0587 28 C18 9.7127 2.5561 -6.0588 C.3 1 noname 0.0011 29 C19 8.6662 3.2818 -6.9067 C.3 1 noname -0.0521 30 H1 1.6017 0.1718 0.8353 H 1 noname 0.0530 31 H2 1.1533 -0.7883 -0.7272 H 1 noname 0.0530 32 H3 -0.8090 2.3061 -2.1881 H 1 noname 0.0515 33 H4 -0.4283 3.3442 -0.6578 H 1 noname 0.0515 34 H5 0.1258 5.5491 -2.1310 H 1 noname 0.0459 35 H6 1.8770 5.4950 -1.4276 H 1 noname 0.0459 36 H7 1.5601 3.0107 -4.4984 H 1 noname 0.0459 37 H8 0.1947 4.3144 -4.4893 H 1 noname 0.0459 38 H9 5.5160 3.4119 -3.3214 H 1 noname 0.0630 39 H10 5.2953 -0.2422 -1.0742 H 1 noname 0.0630 40 H11 0.6937 7.1615 -3.5742 H 1 noname 0.0580 41 H12 2.3465 7.2962 -2.6717 H 1 noname 0.0580 42 H13 3.1636 4.5818 -5.0456 H 1 noname 0.0580 43 H14 1.6812 5.2139 -6.0291 H 1 noname 0.0580 44 H15 7.9289 3.0130 -3.7329 H 1 noname 0.0639 45 H16 7.7081 -0.6411 -1.4857 H 1 noname 0.0639 46 H17 9.8191 0.4396 -2.1785 H 1 noname 0.1384 47 H18 8.1314 2.2161 -4.6720 H 1 noname 0.1323 48 H19 10.4499 3.2882 -5.7290 H 1 noname 0.0430 49 H20 10.0330 1.6669 -6.6019 H 1 noname 0.0430 50 H21 7.9496 3.7786 -6.2527 H 1 noname 0.0243 51 H22 9.1588 4.0232 -7.5358 H 1 noname 0.0243 52 H23 8.1445 2.5604 -7.5358 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 2 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 12 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 22 1 25 20 23 2 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 28 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 24 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1