@MOLECULE 112500548 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.9789 -0.7978 -2.7122 O.3 1 noname -0.3638 2 N1 -1.4034 -5.2284 1.8274 N.3 1 noname -0.3141 3 C1 -0.4219 -4.3527 1.1892 C.3 1 noname 0.0080 4 C2 -0.6535 -4.3439 -0.3231 C.3 1 noname 0.0157 5 C3 0.3266 -3.4694 -0.9605 C.2 1 noname -0.0462 6 C4 -0.5736 -2.9321 1.7367 C.3 1 noname -0.0494 7 C5 0.0208 -2.0794 -1.1440 C.2 1 noname -0.0334 8 C6 -1.2584 -6.5858 1.3042 C.3 1 noname -0.0074 9 C7 1.0202 -1.2687 -1.7487 C.2 1 noname 0.0021 10 C8 1.5834 -4.0125 -1.3949 C.2 1 noname -0.0432 11 C9 2.2642 -1.7960 -2.1510 C.2 1 noname 0.0287 12 C10 2.5781 -3.1767 -2.0058 C.2 1 noname -0.0060 13 C11 -2.2856 -7.5022 1.9721 C.3 1 noname -0.0527 14 C12 0.9927 0.0721 -2.1005 C.2 1 noname 0.0057 15 C13 2.2264 0.3330 -2.6996 C.2 1 noname 0.0431 16 H1 0.5829 -4.7182 1.4008 H 1 noname 0.0465 17 H2 -1.6584 -3.9783 -0.5347 H 1 noname 0.0332 18 H3 -0.5454 -5.3559 -0.7132 H 1 noname 0.0332 19 H4 -1.2487 -5.2343 2.8376 H 1 noname 0.1224 20 H5 0.1581 -2.2793 1.2609 H 1 noname 0.0246 21 H6 -1.5785 -2.5666 1.5252 H 1 noname 0.0246 22 H7 -0.4086 -2.9384 2.8142 H 1 noname 0.0246 23 H8 -0.8756 -1.6895 -0.8530 H 1 noname 0.0632 24 H9 -1.4234 -6.5795 0.2268 H 1 noname 0.0425 25 H10 -0.2536 -6.9514 1.5158 H 1 noname 0.0425 26 H11 1.7720 -5.0068 -1.2675 H 1 noname 0.0626 27 H12 3.4707 -3.5557 -2.3220 H 1 noname 0.0650 28 H13 -2.1775 -8.5143 1.5821 H 1 noname 0.0243 29 H14 -3.2905 -7.1367 1.7606 H 1 noname 0.0243 30 H15 -2.1206 -7.5085 3.0496 H 1 noname 0.0243 31 H16 0.2289 0.7317 -1.9522 H 1 noname 0.0651 32 H17 2.5187 1.2366 -3.0717 H 1 noname 0.0901 @BOND 1 1 11 1 2 1 15 1 3 2 3 1 4 2 8 1 5 2 19 1 6 3 4 1 7 3 6 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 7 2 13 5 10 1 14 6 20 1 15 6 21 1 16 6 22 1 17 7 9 1 18 7 23 1 19 8 13 1 20 8 24 1 21 8 25 1 22 9 11 2 23 9 14 1 24 10 12 2 25 10 26 1 26 11 12 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 14 15 2 32 14 31 1 33 15 32 1 @SUBSTRUCTURE 1 noname 1