@MOLECULE 72941933 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7841 -1.9063 1.1347 O.3 1 noname -0.2653 2 O2 -3.5763 -3.8091 1.9262 O.3 1 noname -0.2797 3 N1 -2.4548 -3.0868 1.7056 N.3 1 noname -0.0510 4 N2 -1.6067 -3.7938 0.8547 N.3 1 noname -0.1461 5 C1 0.3736 -0.0730 1.9834 C.3 1 noname -0.0385 6 C2 1.3276 -0.8683 1.0263 C.3 1 noname -0.0503 7 C3 0.9606 0.4139 3.3550 C.3 1 noname -0.0503 8 C4 2.8476 -0.6252 1.2671 C.3 1 noname -0.0530 9 C5 2.2122 -0.3770 3.8470 C.3 1 noname -0.0530 10 C6 3.3066 -0.6487 2.7634 C.3 1 noname -0.0533 11 C7 -0.8955 -0.8903 2.2331 C.3 1 noname -0.0180 12 C8 -1.6063 -1.1477 0.9030 C.3 1 noname 0.1021 13 C9 -1.9546 0.1009 0.2992 C.2 1 noname -0.0571 14 C10 -2.5850 0.1204 -0.8718 C.2 1 noname -0.0603 15 C11 -2.9089 1.2817 -1.4333 C.2 1 noname -0.0625 16 C12 -3.5393 1.3012 -2.6043 C.2 1 noname -0.0646 17 C13 -3.8632 2.4625 -3.1659 C.2 1 noname -0.0705 18 C14 -4.8419 3.7307 -4.9406 C.3 1 noname -0.0350 19 C15 -4.4936 2.4821 -4.3368 C.2 1 noname -0.0778 20 C16 -6.3594 3.8040 -5.1215 C.3 1 noname -0.0527 21 C17 -6.7321 5.1399 -5.7675 C.3 1 noname -0.0651 22 H1 0.0696 0.8211 1.4391 H 1 noname 0.0304 23 H2 0.1829 0.3742 4.1177 H 1 noname 0.0269 24 H3 1.2994 1.4365 3.1891 H 1 noname 0.0269 25 H4 1.1134 -1.9343 1.1034 H 1 noname 0.0269 26 H5 1.0835 -0.6264 -0.0081 H 1 noname 0.0269 27 H6 3.4265 -1.3526 0.6980 H 1 noname 0.0266 28 H7 3.0416 0.3886 0.9167 H 1 noname 0.0266 29 H8 1.8948 -1.3220 4.2877 H 1 noname 0.0266 30 H9 2.6644 0.1574 4.6825 H 1 noname 0.0266 31 H10 3.8018 -1.5960 2.9767 H 1 noname 0.0266 32 H11 4.0647 0.1306 2.8419 H 1 noname 0.0266 33 H12 -1.5587 -0.3375 2.8985 H 1 noname 0.0300 34 H13 -0.6300 -1.8421 2.6934 H 1 noname 0.0300 35 H14 -0.9431 -1.7006 0.2376 H 1 noname 0.0671 36 H15 -1.7265 0.9508 0.7528 H 1 noname 0.0603 37 H16 -2.8131 -0.7295 -1.3254 H 1 noname 0.0620 38 H17 -2.6808 2.1316 -0.9797 H 1 noname 0.0622 39 H18 -1.3578 -4.6862 1.2862 H 1 noname 0.1423 40 H19 -2.0815 -3.9658 -0.0338 H 1 noname 0.1423 41 H20 -4.1725 -3.3120 2.5244 H 1 noname 0.2420 42 H21 -3.7674 0.4514 -3.0579 H 1 noname 0.0622 43 H22 -3.6352 3.3124 -2.7122 H 1 noname 0.0619 44 H23 -4.5125 4.5486 -4.2998 H 1 noname 0.0309 45 H24 -4.3557 3.8123 -5.9127 H 1 noname 0.0309 46 H25 -6.8456 3.7223 -4.1494 H 1 noname 0.0267 47 H26 -6.6888 2.9861 -5.7624 H 1 noname 0.0267 48 H27 -4.7217 1.6322 -4.7904 H 1 noname 0.0575 49 H28 -7.8132 5.1921 -5.8965 H 1 noname 0.0230 50 H29 -6.4026 5.9578 -5.1267 H 1 noname 0.0230 51 H30 -6.2459 5.2216 -6.7397 H 1 noname 0.0230 @BOND 1 1 3 1 2 1 12 1 3 2 3 1 4 2 41 1 5 3 4 1 6 4 39 1 7 4 40 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 22 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 10 1 22 9 29 1 23 9 30 1 24 10 31 1 25 10 32 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 13 1 30 12 35 1 31 13 14 2 32 13 36 1 33 14 15 1 34 14 37 1 35 15 16 2 36 15 38 1 37 16 17 1 38 16 42 1 39 17 19 2 40 17 43 1 41 18 19 1 42 18 20 1 43 18 44 1 44 18 45 1 45 19 48 1 46 20 21 1 47 20 46 1 48 20 47 1 49 21 49 1 50 21 50 1 51 21 51 1 @SUBSTRUCTURE 1 noname 1