@MOLECULE 174587 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 5.1031 3.3823 -1.0504 O.3 1 noname -0.3783 2 C1 4.0368 3.7179 -0.1172 C.3 1 noname 0.0625 3 C2 4.7151 2.6613 -2.2622 C.3 1 noname 0.0600 4 C3 3.2536 2.4361 0.3138 C.3 1 noname 0.0380 5 C4 3.6260 1.5688 -2.0360 C.3 1 noname 0.0299 6 N1 3.5448 1.3189 -0.6123 N.3 1 noname -0.0528 7 C5 3.5645 2.2650 1.8195 C.3 1 noname -0.0468 8 C6 3.8123 0.0353 -0.2275 C.2 1 noname 0.0954 9 N2 4.9043 -0.6419 -0.6774 N.2 1 noname -0.2299 10 N3 2.9788 -0.5916 0.6339 N.2 1 noname -0.2365 11 C7 5.1955 -1.8757 -0.2222 C.2 1 noname 0.0519 12 C8 3.1648 -1.8420 1.0949 C.2 1 noname 0.0569 13 N4 6.3171 -2.5171 -0.6589 N.2 1 noname -0.2010 14 C9 4.3471 -2.5291 0.7227 C.2 1 noname -0.0089 15 N5 2.1911 -2.2954 1.9416 N.3 1 noname -0.0852 16 C10 6.7043 -3.7629 -0.2068 C.2 1 noname 0.0308 17 C11 4.6997 -3.7904 1.2464 C.2 1 noname -0.0129 18 C12 2.2877 -2.2546 3.4097 C.3 1 noname 0.0365 19 C13 0.9754 -2.7335 1.2919 C.3 1 noname 0.0284 20 C14 7.9069 -4.3792 -0.7217 C.2 1 noname -0.0009 21 C15 5.8794 -4.4060 0.7893 C.2 1 noname -0.0072 22 C16 0.9224 -1.8846 4.0853 C.3 1 noname 0.0625 23 C17 3.3626 -1.3250 4.0171 C.3 1 noname -0.0469 24 C18 -0.2301 -1.9157 1.8398 C.3 1 noname 0.0599 25 C19 8.9854 -3.5302 -1.1316 C.2 1 noname 0.0284 26 C20 7.9962 -5.8151 -0.8137 C.2 1 noname -0.0147 27 O2 -0.0891 -1.3497 3.1804 O.3 1 noname -0.3783 28 C21 10.1706 -4.1342 -1.6301 C.2 1 noname 0.0663 29 C22 9.1900 -6.4008 -1.3035 C.2 1 noname 0.0126 30 O3 11.2283 -3.4023 -2.0402 O.3 1 noname -0.2436 31 N6 10.1765 -5.5111 -1.6701 N.2 1 noname -0.2196 32 C23 11.0949 -3.1119 -3.4238 C.3 1 noname 0.0440 33 H1 4.5418 4.1109 0.7651 H 1 noname 0.0582 34 H2 3.3521 4.3515 -0.6809 H 1 noname 0.0582 35 H3 4.2726 3.4236 -2.9035 H 1 noname 0.0580 36 H4 5.6228 2.1455 -2.5754 H 1 noname 0.0580 37 H5 2.1698 2.4412 0.1977 H 1 noname 0.0493 38 H6 2.6593 1.9828 -2.3227 H 1 noname 0.0459 39 H7 3.9748 0.6382 -2.4837 H 1 noname 0.0459 40 H8 3.6145 1.2035 2.0619 H 1 noname 0.0247 41 H9 4.5206 2.7355 2.0489 H 1 noname 0.0247 42 H10 2.7774 2.7355 2.4088 H 1 noname 0.0247 43 H11 4.0721 -4.2803 1.9908 H 1 noname 0.0632 44 H12 2.6050 -3.2864 3.5613 H 1 noname 0.0492 45 H13 1.1017 -2.4831 0.2386 H 1 noname 0.0459 46 H14 0.8426 -3.7726 1.5929 H 1 noname 0.0459 47 H15 6.1528 -5.3760 1.2045 H 1 noname 0.0645 48 H16 0.4868 -2.8140 4.4522 H 1 noname 0.0582 49 H17 1.1212 -1.0657 4.7766 H 1 noname 0.0582 50 H18 3.3098 -1.3707 5.1048 H 1 noname 0.0247 51 H19 4.3502 -1.6475 3.6874 H 1 noname 0.0247 52 H20 3.1858 -0.3012 3.6874 H 1 noname 0.0247 53 H21 -0.3282 -1.0417 1.1960 H 1 noname 0.0580 54 H22 -1.0593 -2.6164 1.9377 H 1 noname 0.0580 55 H23 8.9057 -2.4451 -1.0654 H 1 noname 0.0674 56 H24 7.1657 -6.4546 -0.5146 H 1 noname 0.0645 57 H25 9.3412 -7.4765 -1.3934 H 1 noname 0.0840 58 H26 11.0406 -4.0435 -3.9870 H 1 noname 0.0535 59 H27 10.1850 -2.5346 -3.5878 H 1 noname 0.0535 60 H28 11.9568 -2.5346 -3.7586 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 30 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1