@MOLECULE 222625 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 0.8499 3.8970 11.0055 S 1 noname -0.0432 2 O1 0.9063 4.7429 12.3506 O.2 1 noname -0.1910 3 O2 1.6370 2.5301 11.2057 O.2 1 noname -0.1910 4 N1 1.5600 4.7751 9.7616 N.3 1 noname 0.0808 5 C1 -0.8656 3.5461 10.5888 C.3 1 noname 0.0605 6 C2 1.4951 4.0702 8.6238 C.2 1 noname -0.0217 7 C3 2.5253 3.2007 8.2852 C.2 1 noname -0.0377 8 C4 0.3976 4.2087 7.7821 C.2 1 noname -0.0377 9 C5 2.4580 2.4696 7.1049 C.2 1 noname -0.0312 10 C6 0.3303 3.4776 6.6018 C.2 1 noname -0.0312 11 C7 1.3605 2.6080 6.2632 C.2 1 noname -0.0350 12 N2 1.2956 1.9032 5.1254 N.3 1 noname -0.1306 13 C8 0.2375 2.0367 4.3140 C.2 1 noname 0.1197 14 O3 -0.6889 2.8187 4.6185 O.2 1 noname -0.2544 15 N3 0.1727 1.3319 3.1762 N.3 1 noname -0.1236 16 C9 -0.8854 1.4654 2.3648 C.2 1 noname -0.0042 17 C10 -1.2836 0.3446 1.5680 C.2 1 noname -0.0220 18 C11 -1.5700 2.7239 2.3317 C.2 1 noname -0.0220 19 C12 -2.4111 0.4859 0.7108 C.2 1 noname -0.0128 20 C13 -2.6951 2.8505 1.4706 C.2 1 noname -0.0128 21 C14 -3.1272 1.7291 0.6563 C.2 1 noname -0.0182 22 C15 -4.2542 1.8141 -0.2063 C.2 1 noname 0.0657 23 N4 -4.9594 2.9783 -0.2205 N.2 1 noname -0.2275 24 N5 -4.7113 0.8340 -1.0570 N.2 1 noname -0.2523 25 C16 -6.0241 3.1839 -1.0411 C.2 1 noname 0.0592 26 C17 -5.7915 0.9546 -1.8916 C.2 1 noname 0.0292 27 N6 -6.4882 4.4469 -1.0326 N.3 1 noname -0.0869 28 C18 -6.5078 2.1715 -1.9241 C.2 1 noname 0.0139 29 C19 -7.5849 4.8466 -0.1744 C.3 1 noname 0.0282 30 C20 -5.6465 5.4204 -1.6885 C.3 1 noname 0.0282 31 S2 -7.8724 2.4173 -2.9587 S.3 1 noname -0.0998 32 C21 -7.3738 6.2664 0.5015 C.3 1 noname 0.0599 33 C22 -5.0710 6.4007 -0.6235 C.3 1 noname 0.0599 34 C23 -7.3163 3.0759 -4.5389 C.3 1 noname -0.0134 35 O4 -6.0052 6.8157 0.4378 O.3 1 noname -0.3786 36 H1 2.0033 5.6805 9.7009 H 1 noname 0.1502 37 H2 -1.4450 3.4276 11.5045 H 1 noname 0.0440 38 H3 -1.2738 4.3710 10.0048 H 1 noname 0.0440 39 H4 -0.9171 2.6272 10.0048 H 1 noname 0.0440 40 H5 3.3859 3.0921 8.9452 H 1 noname 0.0640 41 H6 -0.4103 4.8906 8.0476 H 1 noname 0.0640 42 H7 3.2658 1.7877 6.8393 H 1 noname 0.0639 43 H8 -0.5304 3.5862 5.9418 H 1 noname 0.0639 44 H9 2.0441 1.2714 4.8793 H 1 noname 0.1385 45 H10 0.9212 0.7001 2.9301 H 1 noname 0.1385 46 H11 -0.7388 -0.5984 1.6131 H 1 noname 0.0639 47 H12 -1.2434 3.5631 2.9457 H 1 noname 0.0639 48 H13 -2.7260 -0.3575 0.0963 H 1 noname 0.0630 49 H14 -3.2240 3.8030 1.4348 H 1 noname 0.0630 50 H15 -6.0735 0.1049 -2.5133 H 1 noname 0.0853 51 H16 -8.4367 4.9264 -0.8498 H 1 noname 0.0459 52 H17 -7.5875 4.1004 0.6202 H 1 noname 0.0459 53 H18 -4.8169 4.8523 -2.1094 H 1 noname 0.0459 54 H19 -6.3095 5.9841 -2.3448 H 1 noname 0.0459 55 H20 -7.9687 6.9789 -0.0698 H 1 noname 0.0580 56 H21 -7.5546 6.1373 1.5687 H 1 noname 0.0580 57 H22 -4.2872 5.8584 -0.0948 H 1 noname 0.0580 58 H23 -4.8340 7.3254 -1.1497 H 1 noname 0.0580 59 H24 -7.0792 2.2525 -5.2126 H 1 noname 0.0347 60 H25 -8.1060 3.6871 -4.9760 H 1 noname 0.0347 61 H26 -6.4269 3.6871 -4.3851 H 1 noname 0.0347 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 35 1 38 33 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 10 43 1 47 12 44 1 48 15 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 26 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1