@MOLECULE 70610481 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.3131 -0.3517 1.4959 S.3 1 noname -0.1351 2 O1 -1.8814 1.0938 0.2662 O.2 1 noname -0.2823 3 O2 0.1527 -4.6838 0.3930 O.3 1 noname -0.2047 4 O3 -2.3102 -1.5603 -0.8851 O.3 1 noname -0.2141 5 O4 2.4894 3.0986 0.1171 O.2 1 noname -0.2885 6 O5 -2.3086 -3.0184 0.8315 O.2 1 noname -0.2528 7 O6 -0.2503 -6.6980 -0.5306 O.2 1 noname -0.2550 8 N1 -0.0325 -0.4525 0.2993 N.3 1 noname 0.0612 9 N2 0.7567 2.3394 1.2382 N.3 1 noname -0.0635 10 N3 1.0588 4.9355 2.5659 N.3 1 noname -0.3166 11 C1 1.2481 0.1548 0.0959 C.3 1 noname 0.0924 12 C2 0.4823 1.5044 0.1028 C.3 1 noname 0.1141 13 C3 -0.6943 0.7113 0.2411 C.2 1 noname 0.0862 14 C4 -0.3628 -1.7228 0.5710 C.2 1 noname 0.0381 15 C5 0.5613 -2.5197 1.1886 C.2 1 noname 0.0250 16 C6 1.9165 -2.1402 1.6047 C.3 1 noname 0.0204 17 C7 0.4080 -3.9114 1.5569 C.3 1 noname 0.0803 18 C8 1.8180 3.1962 1.1629 C.2 1 noname 0.0519 19 C9 -1.7112 -2.1347 0.1798 C.2 1 noname 0.1021 20 C10 2.2419 4.1518 2.2225 C.3 1 noname 0.1045 21 C11 3.4400 5.0624 1.9537 C.2 1 noname -0.0438 22 C12 3.8282 5.9592 2.9961 C.2 1 noname -0.0499 23 C13 4.2333 5.1236 0.7403 C.2 1 noname -0.0499 24 C14 -0.0255 -6.0181 0.4940 C.2 1 noname 0.1396 25 C15 4.9137 6.8514 2.8492 C.2 1 noname -0.0586 26 C16 5.3211 6.0171 0.6015 C.2 1 noname -0.0586 27 C17 5.6682 6.8878 1.6547 C.2 1 noname -0.0611 28 C18 0.0441 -6.6671 1.7999 C.3 1 noname 0.0220 29 H1 1.7065 -0.0889 -0.8722 H 1 noname 0.0615 30 H2 0.4757 2.0035 -0.8713 H 1 noname 0.0592 31 H3 0.1924 2.2589 2.0451 H 1 noname 0.1319 32 H4 2.0962 -2.4910 2.6209 H 1 noname 0.0429 33 H5 2.5924 -2.7161 0.9726 H 1 noname 0.0429 34 H6 -0.4261 -4.0139 2.2511 H 1 noname 0.0622 35 H7 1.3227 -4.2640 2.0335 H 1 noname 0.0622 36 H8 2.4156 3.5556 3.1160 H 1 noname 0.0611 37 H9 0.3244 4.3121 2.9071 H 1 noname 0.1194 38 H10 0.7264 5.4317 1.7365 H 1 noname 0.1194 39 H11 -2.9569 -2.0693 -1.4171 H 1 noname 0.2217 40 H12 3.3414 5.9926 3.8747 H 1 noname 0.0626 41 H13 4.0940 4.5609 -0.0966 H 1 noname 0.0626 42 H14 5.1564 7.4783 3.6163 H 1 noname 0.0622 43 H15 5.8577 6.0316 -0.2658 H 1 noname 0.0622 44 H16 6.4514 7.5338 1.5560 H 1 noname 0.0622 45 H17 -0.9055 -7.1581 2.0128 H 1 noname 0.0336 46 H18 0.2465 -5.9195 2.5669 H 1 noname 0.0336 47 H19 0.8434 -7.4083 1.7952 H 1 noname 0.0336 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 1 13 8 14 1 14 12 9 1 15 9 18 1 16 9 31 1 17 20 10 1 18 10 37 1 19 10 38 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 2 36 21 23 1 37 22 25 1 38 22 40 1 39 23 26 2 40 23 41 1 41 24 28 1 42 25 27 2 43 25 42 1 44 26 27 1 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1