@MOLECULE 174420 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.0373 3.3670 -1.1271 O.3 1 noname -0.3783 2 C1 3.9806 3.7114 -0.1823 C.3 1 noname 0.0625 3 C2 4.6657 2.5827 -2.3144 C.3 1 noname 0.0600 4 C3 3.2105 2.4342 0.2804 C.3 1 noname 0.0380 5 C4 3.5392 1.5323 -2.0614 C.3 1 noname 0.0299 6 N1 3.4931 1.3002 -0.6354 N.3 1 noname -0.0528 7 C5 3.5440 2.2883 1.7846 C.3 1 noname -0.0468 8 C6 3.7622 0.0218 -0.2380 C.2 1 noname 0.0954 9 N2 4.8467 -0.6719 -0.7029 N.2 1 noname -0.2299 10 N3 2.9553 -0.5648 0.6732 N.2 1 noname -0.2366 11 C7 5.1689 -1.8949 -0.2200 C.2 1 noname 0.0514 12 C8 3.1767 -1.7943 1.1845 C.2 1 noname 0.0567 13 N4 6.3020 -2.5397 -0.6658 N.2 1 noname -0.2040 14 C9 4.3427 -2.5092 0.7785 C.2 1 noname -0.0113 15 N5 2.1729 -2.2662 2.0135 N.3 1 noname -0.0852 16 C10 6.6912 -3.7683 -0.1996 C.2 1 noname 0.0302 17 C11 4.7358 -3.7869 1.2613 C.2 1 noname -0.0134 18 C12 2.2619 -2.2290 3.4751 C.3 1 noname 0.0365 19 C13 0.9374 -2.7161 1.3802 C.3 1 noname 0.0284 20 C14 7.8460 -4.3663 -0.6905 C.2 1 noname -0.0450 21 C15 5.9123 -4.4275 0.7851 C.2 1 noname -0.0098 22 C16 0.9304 -1.8051 4.1662 C.3 1 noname 0.0625 23 C17 3.3807 -1.2730 3.8937 C.3 1 noname -0.0469 24 C18 -0.2612 -1.8602 1.8734 C.3 1 noname 0.0599 25 C19 8.9052 -3.5788 -1.1262 C.2 1 noname -0.0339 26 C20 7.9414 -5.7520 -0.7458 C.2 1 noname -0.0556 27 O2 -0.1105 -1.3419 3.2479 O.3 1 noname -0.3783 28 C21 10.0600 -4.1768 -1.6171 C.2 1 noname -0.0004 29 C22 9.0962 -6.3500 -1.2367 C.2 1 noname -0.0269 30 N6 11.0811 -3.4176 -2.0371 N.3 1 noname -0.1431 31 C23 10.1554 -5.5625 -1.6723 C.2 1 noname -0.0061 32 O3 11.2770 -6.1433 -2.1491 O.3 1 noname -0.2744 33 C24 11.1524 -6.3334 -3.5508 C.3 1 noname 0.0424 34 H1 4.4954 4.1206 0.6869 H 1 noname 0.0582 35 H2 3.2838 4.3322 -0.7454 H 1 noname 0.0582 36 H3 4.2636 3.3162 -3.0132 H 1 noname 0.0580 37 H4 5.5673 2.0251 -2.5683 H 1 noname 0.0580 38 H5 2.1250 2.4365 0.1821 H 1 noname 0.0493 39 H6 2.5814 1.9809 -2.3248 H 1 noname 0.0459 40 H7 3.8400 0.5861 -2.5112 H 1 noname 0.0459 41 H8 3.6013 1.2309 2.0431 H 1 noname 0.0247 42 H9 4.5017 2.7655 1.9924 H 1 noname 0.0247 43 H10 2.7639 2.7655 2.3777 H 1 noname 0.0247 44 H11 4.1227 -4.2856 2.0120 H 1 noname 0.0632 45 H12 2.4934 -3.2593 3.7451 H 1 noname 0.0492 46 H13 1.0678 -2.5213 0.3157 H 1 noname 0.0459 47 H14 0.7837 -3.7359 1.7328 H 1 noname 0.0459 48 H15 6.2110 -5.4037 1.1670 H 1 noname 0.0645 49 H16 0.5109 -2.7016 4.6226 H 1 noname 0.0582 50 H17 1.1564 -0.9346 4.7822 H 1 noname 0.0582 51 H18 3.4326 -1.2286 4.9815 H 1 noname 0.0247 52 H19 4.3314 -1.6312 3.4988 H 1 noname 0.0247 53 H20 3.1751 -0.2780 3.4988 H 1 noname 0.0247 54 H21 -0.2923 -0.9715 1.2431 H 1 noname 0.0580 55 H22 -1.1233 -2.5255 1.9203 H 1 noname 0.0580 56 H23 8.8304 -2.4922 -1.0829 H 1 noname 0.0647 57 H24 7.1108 -6.3695 -0.4041 H 1 noname 0.0630 58 H25 9.1710 -7.4366 -1.2800 H 1 noname 0.0650 59 H26 11.9879 -3.8334 -2.1954 H 1 noname 0.1243 60 H27 10.9441 -2.4296 -2.1954 H 1 noname 0.1243 61 H28 11.1327 -7.4005 -3.7724 H 1 noname 0.0535 62 H29 10.2279 -5.8729 -3.8992 H 1 noname 0.0535 63 H30 12.0009 -5.8729 -4.0568 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 26 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 33 61 1 66 33 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1