@MOLECULE 76969345 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 3.2302 1.7594 1.5142 S 1 noname -0.0698 2 O1 4.6732 1.1221 1.3144 O.2 1 noname -0.1895 3 O2 2.5127 1.0686 2.7536 O.2 1 noname -0.1895 4 O3 3.6574 5.0836 3.2675 O.2 1 noname -0.2802 5 N1 3.5891 2.9919 4.0757 N.3 1 noname -0.0603 6 N2 3.3810 3.4078 1.8018 N.3 1 noname 0.1295 7 N3 0.6492 3.0868 0.8083 N.3 1 noname -0.0093 8 N4 1.9115 0.4158 -2.0489 N.2 1 noname -0.2602 9 C1 3.1361 3.3848 5.3519 C.3 1 noname 0.0097 10 C2 2.2857 1.5072 0.0869 C.2 1 noname 0.0465 11 C3 1.0608 2.2159 -0.1233 C.2 1 noname 0.0584 12 C4 -0.1225 2.4533 1.7021 C.2 1 noname -0.0345 13 C5 1.9837 2.4769 5.7859 C.3 1 noname -0.0495 14 C6 4.2830 3.2694 6.3580 C.3 1 noname -0.0495 15 C7 3.5452 3.8572 3.0535 C.2 1 noname 0.0238 16 C8 2.7053 0.5798 -0.9254 C.2 1 noname 0.0677 17 C9 0.2601 2.0269 -1.2938 C.2 1 noname -0.0029 18 C10 -0.6698 3.1557 2.7694 C.2 1 noname -0.0657 19 C11 -1.4703 2.4986 3.6965 C.2 1 noname -0.0611 20 C12 -0.3757 1.0938 1.5618 C.2 1 noname -0.0690 21 C13 0.7222 1.0886 -2.2772 C.2 1 noname 0.0250 22 C14 -1.7236 1.1391 3.5562 C.2 1 noname -0.0899 23 C15 -1.1763 0.4367 2.4889 C.2 1 noname -0.0656 24 C16 -2.0452 3.2364 4.8175 C.3 1 noname -0.0017 25 H1 2.7900 4.4177 5.3125 H 1 noname 0.0464 26 H2 3.9324 2.0953 3.9378 H 1 noname 0.1327 27 H3 0.1394 3.7955 0.3856 H 1 noname 0.1342 28 H4 1.6335 2.7806 6.7724 H 1 noname 0.0246 29 H5 1.1666 2.5592 5.0691 H 1 noname 0.0246 30 H6 2.3298 1.4441 5.8253 H 1 noname 0.0246 31 H7 3.9329 3.5731 7.3445 H 1 noname 0.0246 32 H8 4.6292 2.2366 6.3974 H 1 noname 0.0246 33 H9 5.1041 3.9162 6.0488 H 1 noname 0.0246 34 H10 3.5715 0.0516 -0.8195 H 1 noname 0.0857 35 H11 -0.6105 2.5419 -1.4253 H 1 noname 0.0656 36 H12 -0.4840 4.1534 2.8723 H 1 noname 0.0642 37 H13 0.0259 0.5783 0.7786 H 1 noname 0.0639 38 H14 0.1850 0.9206 -3.1279 H 1 noname 0.0839 39 H15 -2.3110 0.6569 4.2365 H 1 noname 0.0625 40 H16 -1.3621 -0.5609 2.3860 H 1 noname 0.0623 41 H17 -2.6827 4.0350 4.4382 H 1 noname 0.0279 42 H18 -2.6380 2.5592 5.4324 H 1 noname 0.0279 43 H19 -1.2439 3.6659 5.4189 H 1 noname 0.0279 44 H20 3.3493 4.0341 1.0618 H 1 noname 0.1550 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 10 1 5 4 15 2 6 5 9 1 7 5 15 1 8 5 26 1 9 6 15 1 10 6 44 1 11 7 11 1 12 7 12 1 13 7 27 1 14 8 16 2 15 8 21 1 16 9 13 1 17 9 14 1 18 9 25 1 19 10 11 2 20 10 16 1 21 11 17 1 22 12 18 1 23 12 20 2 24 13 28 1 25 13 29 1 26 13 30 1 27 14 31 1 28 14 32 1 29 14 33 1 30 16 34 1 31 17 21 2 32 17 35 1 33 18 19 2 34 18 36 1 35 19 22 1 36 19 24 1 37 20 23 1 38 20 37 1 39 21 38 1 40 22 23 2 41 22 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1