@MOLECULE 222554 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 6.3358 7.1816 0.4566 S 1 noname -0.0613 2 O1 6.6610 6.9044 1.9881 O.2 1 noname -0.1932 3 O2 6.0462 8.7311 0.2483 O.2 1 noname -0.1932 4 N1 4.9427 6.2658 -0.0127 N.3 1 noname 0.0110 5 C1 7.7432 6.6931 -0.5536 C.3 1 noname 0.0604 6 C2 5.0239 5.9466 -1.4755 C.3 1 noname 0.0294 7 C3 3.7127 6.8845 0.5847 C.3 1 noname 0.0294 8 C4 3.6680 5.5472 -2.1267 C.3 1 noname 0.0188 9 C5 2.5052 7.0055 -0.3823 C.3 1 noname 0.0188 10 N2 2.5400 5.8710 -1.2794 N.3 1 noname -0.0876 11 C6 1.5084 5.0129 -1.1729 C.2 1 noname 0.0550 12 N3 1.5358 4.1819 -0.0900 N.2 1 noname -0.2657 13 C7 0.3990 5.0420 -2.0410 C.2 1 noname 0.0012 14 C8 0.5113 3.3730 0.2879 C.2 1 noname 0.0617 15 S2 0.3300 6.0130 -3.4712 S.3 1 noname -0.0969 16 C9 -0.6480 4.1977 -1.6224 C.2 1 noname 0.0550 17 N4 -0.5645 3.4561 -0.5015 N.2 1 noname -0.2657 18 C10 0.5148 2.5134 1.4121 C.2 1 noname -0.0181 19 C11 -0.3632 7.6248 -3.0692 C.3 1 noname -0.0134 20 N5 -1.7727 3.9594 -2.2794 N.3 1 noname -0.0863 21 C12 -0.6204 1.6644 1.7141 C.2 1 noname -0.0126 22 C13 1.6703 2.4980 2.2588 C.2 1 noname -0.0126 23 C14 -2.9427 4.7651 -1.9793 C.3 1 noname 0.0282 24 C15 -1.7571 2.6825 -2.9642 C.3 1 noname 0.0282 25 C16 -0.5988 0.8137 2.8611 C.2 1 noname -0.0219 26 C17 1.7120 1.6540 3.4115 C.2 1 noname -0.0219 27 C18 -4.2283 3.9226 -2.1853 C.3 1 noname 0.0599 28 C19 -2.8268 1.8324 -2.2187 C.3 1 noname 0.0599 29 C20 0.5723 0.8312 3.6871 C.2 1 noname -0.0040 30 O3 -4.1009 2.4965 -1.9368 O.3 1 noname -0.3786 31 N6 0.6026 0.0403 4.7684 N.3 1 noname -0.1236 32 C21 -0.5348 -0.2638 5.4081 C.2 1 noname 0.1200 33 O4 -1.6242 0.1902 4.9961 O.2 1 noname -0.2544 34 N7 -0.5046 -1.0547 6.4894 N.3 1 noname -0.1265 35 C22 -1.6420 -1.3589 7.1291 C.2 1 noname -0.0215 36 C23 -1.6106 -2.1792 8.2507 C.2 1 noname -0.0346 37 C24 -2.8534 -0.8540 6.6710 C.2 1 noname -0.0346 38 C25 -2.7906 -2.4948 8.9143 C.2 1 noname -0.0540 39 C26 -4.0333 -1.1695 7.3345 C.2 1 noname -0.0540 40 C27 -4.0019 -1.9899 8.4562 C.2 1 noname -0.0606 41 H1 8.5722 6.4054 0.0930 H 1 noname 0.0440 42 H2 7.4630 5.8483 -1.1828 H 1 noname 0.0440 43 H3 8.0466 7.5299 -1.1828 H 1 noname 0.0440 44 H4 5.3305 6.8787 -1.9502 H 1 noname 0.0458 45 H5 5.6652 5.0673 -1.5363 H 1 noname 0.0458 46 H6 3.4054 6.1956 1.3715 H 1 noname 0.0458 47 H7 4.0050 7.9040 0.8365 H 1 noname 0.0458 48 H8 3.5363 6.1645 -3.0153 H 1 noname 0.0449 49 H9 3.6517 4.4606 -2.2106 H 1 noname 0.0449 50 H10 1.5896 6.8991 0.1995 H 1 noname 0.0449 51 H11 2.6547 7.8860 -1.0071 H 1 noname 0.0449 52 H12 -0.4125 7.7393 -1.9863 H 1 noname 0.0347 53 H13 0.2691 8.4072 -3.4889 H 1 noname 0.0347 54 H14 -1.3660 7.7040 -3.4889 H 1 noname 0.0347 55 H15 -1.5006 1.6659 1.0712 H 1 noname 0.0630 56 H16 2.5245 3.1332 2.0243 H 1 noname 0.0630 57 H17 -2.8675 5.0056 -0.9188 H 1 noname 0.0459 58 H18 -2.9449 5.5643 -2.7205 H 1 noname 0.0459 59 H19 -2.0992 2.8679 -3.9823 H 1 noname 0.0459 60 H20 -0.7739 2.2451 -2.7907 H 1 noname 0.0459 61 H21 -1.4477 0.1724 3.0983 H 1 noname 0.0639 62 H22 2.5870 1.6384 4.0613 H 1 noname 0.0639 63 H23 -4.9456 4.2586 -1.4365 H 1 noname 0.0580 64 H24 -4.4767 3.9854 -3.2448 H 1 noname 0.0580 65 H25 -3.0964 1.0162 -2.8889 H 1 noname 0.0580 66 H26 -2.4177 1.6150 -1.2320 H 1 noname 0.0580 67 H27 1.4828 -0.3265 5.1012 H 1 noname 0.1385 68 H28 0.3756 -1.4215 6.8222 H 1 noname 0.1385 69 H29 -0.6607 -2.5751 8.6099 H 1 noname 0.0639 70 H30 -2.8780 -0.2107 5.7914 H 1 noname 0.0639 71 H31 -2.7659 -3.1381 9.7938 H 1 noname 0.0623 72 H32 -4.9832 -0.7737 6.9753 H 1 noname 0.0623 73 H33 -4.9272 -2.2373 8.9765 H 1 noname 0.0622 @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 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 16 17 1 22 18 21 2 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 28 1 30 25 29 2 31 26 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 36 38 1 42 37 39 2 43 38 40 2 44 39 40 1 45 5 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 7 46 1 51 7 47 1 52 8 48 1 53 8 49 1 54 9 50 1 55 9 51 1 56 19 52 1 57 19 53 1 58 19 54 1 59 21 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 26 62 1 67 27 63 1 68 27 64 1 69 28 65 1 70 28 66 1 71 31 67 1 72 34 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 39 72 1 77 40 73 1 @SUBSTRUCTURE 1 noname 1