@MOLECULE 136742 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 6.8959 6.7320 0.5071 S 1 noname -0.0613 2 O1 6.2760 7.7115 1.5954 O.2 1 noname -0.1932 3 O2 8.3420 7.2469 0.0929 O.2 1 noname -0.1932 4 N1 5.8726 6.6994 -0.8899 N.3 1 noname 0.0110 5 C1 7.0238 5.0739 1.1958 C.3 1 noname 0.0604 6 C2 4.5738 6.0394 -0.5422 C.3 1 noname 0.0290 7 C3 5.8996 8.0335 -1.5573 C.3 1 noname 0.0290 8 C4 3.2921 6.8860 -0.7742 C.3 1 noname 0.0128 9 C5 4.6860 8.2401 -2.4974 C.3 1 noname 0.0128 10 N2 3.3475 7.9179 -1.8714 N.3 1 noname -0.2951 11 C6 2.6247 9.1468 -1.4582 C.3 1 noname 0.0361 12 C7 2.3040 10.1433 -2.5962 C.3 1 noname 0.0215 13 C8 1.0999 9.0597 -1.1739 C.3 1 noname 0.0215 14 N3 1.0440 10.1997 -1.9945 N.3 1 noname -0.0889 15 C9 0.3835 11.3236 -1.7869 C.2 1 noname 0.0496 16 N4 0.9415 12.0684 -0.8016 N.2 1 noname -0.2421 17 C10 -0.7340 11.7721 -2.5215 C.2 1 noname 0.0118 18 C11 0.4470 13.2607 -0.4813 C.2 1 noname 0.0591 19 N5 -1.2202 12.9821 -2.1683 N.2 1 noname -0.2344 20 C12 -0.7015 13.7538 -1.1821 C.2 1 noname 0.0172 21 C13 1.0521 13.9910 0.5406 C.2 1 noname 0.0069 22 C14 -1.3187 14.9824 -0.8839 C.2 1 noname -0.0091 23 C15 0.4760 15.2559 0.8971 C.2 1 noname -0.0269 24 C16 -0.7044 15.7004 0.1630 C.2 1 noname -0.0360 25 C17 1.0573 16.0552 1.9609 C.2 1 noname -0.0205 26 C18 0.4599 17.3139 2.3042 C.2 1 noname 0.0109 27 C19 2.2289 15.6210 2.6920 C.2 1 noname -0.0264 28 C20 1.0522 18.0570 3.3371 C.2 1 noname 0.0438 29 C21 2.8440 16.3448 3.7318 C.2 1 noname 0.0022 30 N6 0.6805 19.2444 3.8289 N.2 1 noname -0.2007 31 C22 2.1870 17.5661 3.9961 C.2 1 noname 0.0272 32 C23 1.5872 19.5004 4.8024 C.2 1 noname 0.1318 33 O3 2.4993 18.4933 4.9098 O.3 1 noname -0.3546 34 N7 1.5873 20.6037 5.5630 N.3 1 noname -0.0643 35 H1 7.0194 5.1312 2.2843 H 1 noname 0.0440 36 H2 6.1774 4.4747 0.8601 H 1 noname 0.0440 37 H3 7.9521 4.6116 0.8601 H 1 noname 0.0440 38 H4 4.5043 5.1932 -1.2258 H 1 noname 0.0458 39 H5 4.6319 5.8684 0.5327 H 1 noname 0.0458 40 H6 5.8053 8.7637 -0.7535 H 1 noname 0.0458 41 H7 6.7899 8.0271 -2.1861 H 1 noname 0.0458 42 H8 2.5261 6.1818 -1.0990 H 1 noname 0.0444 43 H9 3.1491 7.4642 0.1386 H 1 noname 0.0444 44 H10 4.6503 9.3071 -2.7170 H 1 noname 0.0444 45 H11 4.8040 7.5206 -3.3077 H 1 noname 0.0444 46 H12 3.3352 9.3490 -0.6567 H 1 noname 0.0494 47 H13 2.8294 11.0920 -2.4857 H 1 noname 0.0452 48 H14 2.2463 9.6628 -3.5729 H 1 noname 0.0452 49 H15 0.6278 8.2058 -1.6597 H 1 noname 0.0452 50 H16 0.8476 9.3084 -0.1431 H 1 noname 0.0452 51 H17 -1.2020 11.2076 -3.3280 H 1 noname 0.0873 52 H18 1.9356 13.5912 1.0383 H 1 noname 0.0652 53 H19 -2.1966 15.3464 -1.4177 H 1 noname 0.0646 54 H20 -1.1681 16.6529 0.4193 H 1 noname 0.0629 55 H21 -0.4231 17.6965 1.7924 H 1 noname 0.0652 56 H22 2.6879 14.6658 2.4373 H 1 noname 0.0630 57 H23 3.7268 15.9996 4.2700 H 1 noname 0.0651 58 H24 2.4620 21.0193 5.8496 H 1 noname 0.1278 59 H25 0.7127 21.0195 5.8496 H 1 noname 0.1278 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 21 2 23 19 20 1 24 20 22 2 25 21 23 1 26 22 24 1 27 23 25 1 28 23 24 2 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 30 32 2 37 31 33 1 38 32 34 1 39 32 33 1 40 5 35 1 41 5 36 1 42 5 37 1 43 6 38 1 44 6 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 9 44 1 50 9 45 1 51 11 46 1 52 12 47 1 53 12 48 1 54 13 49 1 55 13 50 1 56 17 51 1 57 21 52 1 58 22 53 1 59 24 54 1 60 26 55 1 61 27 56 1 62 29 57 1 63 34 58 1 64 34 59 1 @SUBSTRUCTURE 1 noname 1