@MOLECULE 72941663 41 41 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0250 3.2085 0.3545 S.3 1 noname -0.1536 2 O1 0.2274 0.2582 0.2280 O.3 1 noname -0.3565 3 O2 -3.1431 8.6610 2.4449 O.2 1 noname -0.2854 4 O3 0.5574 9.6459 1.3093 O.3 1 noname -0.2389 5 O4 -0.9674 9.0278 0.1989 O.2 1 noname -0.2732 6 N1 3.1735 -0.3455 0.3829 N.3 1 noname -0.3030 7 N2 -2.6163 6.6179 1.6825 N.3 1 noname -0.0691 8 N3 -0.6625 9.3119 1.2868 N.2 1 noname -0.2548 9 C1 2.1555 -1.3138 -0.0214 C.3 1 noname 0.0449 10 C2 0.9706 -0.6049 -0.4957 C.2 1 noname 0.0508 11 C3 -0.7799 0.7085 -0.5471 C.2 1 noname 0.0495 12 C4 -1.8053 1.6607 -0.1308 C.3 1 noname 0.0406 13 C5 0.4218 -0.7061 -1.7637 C.2 1 noname 0.0091 14 C6 -0.6890 0.1250 -1.8018 C.2 1 noname 0.0083 15 C7 -2.2892 4.3826 0.8678 C.3 1 noname 0.0067 16 C8 -1.6260 5.6982 1.2804 C.3 1 noname 0.0119 17 C9 4.3600 -1.0554 0.8579 C.3 1 noname -0.0132 18 C10 3.5317 0.4914 -0.7611 C.3 1 noname -0.0132 19 C11 -2.2652 7.8457 2.0884 C.2 1 noname 0.0539 20 C12 -0.8572 8.2312 2.1144 C.3 1 noname 0.1526 21 H1 1.8885 -1.9377 0.8316 H 1 noname 0.0502 22 H2 2.5482 -1.9411 -0.8216 H 1 noname 0.0502 23 H3 -2.4897 1.8430 -0.9593 H 1 noname 0.0451 24 H4 -2.3588 1.2521 0.7146 H 1 noname 0.0451 25 H5 0.7699 -1.2847 -2.5282 H 1 noname 0.0648 26 H6 -1.3134 0.2764 -2.5940 H 1 noname 0.0647 27 H7 -2.9737 4.5649 0.0394 H 1 noname 0.0393 28 H8 -2.8427 3.9740 1.7133 H 1 noname 0.0393 29 H9 -1.0725 6.1068 0.4350 H 1 noname 0.0441 30 H10 -0.9416 5.5160 2.1089 H 1 noname 0.0441 31 H11 4.2906 1.2134 -0.4597 H 1 noname 0.0394 32 H12 5.1190 -0.3334 1.1593 H 1 noname 0.0394 33 H13 4.0930 -1.6793 1.7108 H 1 noname 0.0394 34 H14 4.7527 -1.6827 0.0576 H 1 noname 0.0394 35 H15 2.6470 1.0207 -1.1152 H 1 noname 0.0394 36 H16 3.9244 -0.1359 -1.5613 H 1 noname 0.0394 37 H17 -3.5517 6.3618 1.6652 H 1 noname 0.1311 38 H18 -0.5720 8.4970 3.1323 H 1 noname 0.0743 39 H19 -0.2456 7.3965 1.7719 H 1 noname 0.0743 40 H20 0.8138 9.8848 2.2245 H 1 noname 0.2592 41 H21 -1.1872 10.0279 1.5806 H 1 noname 0.2706 @BOND 1 1 12 1 2 1 15 1 3 2 10 1 4 2 11 1 5 3 19 2 6 4 8 1 7 4 40 1 8 5 8 2 9 6 9 1 10 6 17 1 11 6 18 1 12 7 16 1 13 7 19 1 14 7 37 1 15 8 20 1 16 8 41 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 13 2 21 11 12 1 22 11 14 2 23 12 23 1 24 12 24 1 25 13 14 1 26 13 25 1 27 14 26 1 28 15 16 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 31 1 37 18 35 1 38 18 36 1 39 19 20 1 40 20 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1