@MOLECULE 50332045 39 41 1 SMALL USER_CHARGES @ATOM 1 S1 8.9304 2.4751 -3.0964 S.3 1 noname -0.1765 2 C1 7.5525 3.5598 -2.8936 C.2 1 noname 0.0771 3 C2 8.2562 0.8744 -2.7833 C.2 1 noname 0.0460 4 C3 6.5681 2.6360 -2.4945 C.2 1 noname 0.0586 5 C4 7.4646 4.9350 -3.0760 C.2 1 noname 0.1159 6 C5 6.9651 1.2612 -2.4322 C.2 1 noname 0.0191 7 N1 5.3435 3.1476 -2.1500 N.3 1 noname -0.1250 8 O1 6.3801 5.5238 -2.8767 O.2 1 noname -0.2498 9 O2 8.5504 5.6347 -3.4684 O.3 1 noname -0.2039 10 C6 4.2405 2.3581 -1.7271 C.2 1 noname 0.1324 11 C7 8.4605 7.0395 -3.6547 C.3 1 noname 0.0457 12 O3 4.1376 1.1702 -2.1022 O.2 1 noname -0.2744 13 C8 3.1750 2.9725 -0.8063 C.3 1 noname 0.0467 14 C9 2.1285 1.9504 -0.6428 C.2 1 noname -0.0755 15 C10 2.2379 1.0179 0.4419 C.2 1 noname -0.0549 16 C11 1.0727 1.9028 -1.6170 C.2 1 noname -0.0549 17 C12 1.2809 -0.0237 0.5280 C.2 1 noname -0.0534 18 C13 0.1195 0.8620 -1.5212 C.2 1 noname -0.0534 19 C14 0.2274 -0.1061 -0.4552 C.2 1 noname -0.0232 20 N2 -0.6775 -1.1502 -0.3864 N.3 1 noname -0.0286 21 C15 -1.4739 -1.4775 0.6590 C.2 1 noname -0.0398 22 C16 -0.8975 -2.0673 -1.3558 C.2 1 noname -0.0621 23 N3 -2.1658 -2.5853 0.3581 N.2 1 noname -0.2393 24 C17 -1.8328 -2.9707 -0.8792 C.2 1 noname 0.0112 25 H1 8.5793 -0.1664 -2.8031 H 1 noname 0.0740 26 H2 6.2666 0.4892 -2.1093 H 1 noname 0.0648 27 H3 5.2495 4.1514 -2.2105 H 1 noname 0.1371 28 H4 8.4289 7.5336 -2.6836 H 1 noname 0.0536 29 H5 9.3300 7.3885 -4.2118 H 1 noname 0.0536 30 H6 7.5537 7.2749 -4.2118 H 1 noname 0.0536 31 H7 3.6224 3.1236 0.1761 H 1 noname 0.0411 32 H8 2.7161 3.8105 -1.3309 H 1 noname 0.0411 33 H9 3.0314 1.0991 1.1848 H 1 noname 0.0626 34 H10 0.9964 2.6425 -2.4139 H 1 noname 0.0626 35 H11 1.3539 -0.7498 1.3377 H 1 noname 0.0642 36 H12 -0.6840 0.8071 -2.2557 H 1 noname 0.0642 37 H13 -1.5470 -0.9320 1.5998 H 1 noname 0.1018 38 H14 -0.4142 -2.0766 -2.3328 H 1 noname 0.0812 39 H15 -2.2398 -3.8414 -1.3933 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 7 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 13 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 21 37 1 40 22 38 1 41 24 39 1 @SUBSTRUCTURE 1 noname 1