@MOLECULE DB07562 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.7610 -0.0389 -0.0329 S.3 1 noname -0.2044 2 C1 -0.0050 -0.0290 -0.0855 C.2 1 noname 0.0390 3 C2 2.0610 1.6930 0.0144 C.2 1 noname 0.0710 4 C3 -0.9086 -1.1281 -0.1368 C.2 1 noname 0.0364 5 C4 -0.2667 1.3536 -0.0627 C.2 1 noname 0.0475 6 N1 0.8057 2.2000 -0.0119 N.2 1 noname -0.2238 7 C5 3.3361 2.4022 0.0682 C.3 1 noname 0.0579 8 N2 -2.2746 -0.9023 -0.1727 N.2 1 noname -0.2095 9 C6 -0.3805 -2.4548 -0.1504 C.2 1 noname -0.0061 10 C7 -1.6338 1.8654 -0.0923 C.3 1 noname 0.0432 11 C8 -3.1997 -1.9129 -0.2227 C.2 1 noname 0.0920 12 C9 -1.3462 -3.4893 -0.2021 C.2 1 noname 0.0162 13 N3 -2.6838 -3.1843 -0.2354 N.2 1 noname -0.2256 14 N4 -4.5181 -1.6753 -0.2569 N.3 1 noname 0.0256 15 C10 -4.9953 -1.6240 0.9942 C.2 1 noname -0.0608 16 C11 -6.3473 -1.3872 1.2132 C.2 1 noname -0.0564 17 C12 -4.1382 -1.8075 2.0730 C.2 1 noname -0.0564 18 C13 -6.8423 -1.3340 2.5110 C.2 1 noname -0.0669 19 C14 -4.6332 -1.7543 3.3708 C.2 1 noname -0.0669 20 C15 -5.9853 -1.5175 3.5898 C.2 1 noname -0.0526 21 N5 -6.4625 -1.4662 4.8409 N.3 1 noname -0.1438 22 C16 -6.3950 -0.1403 5.3156 C.3 1 noname -0.0087 23 C17 -7.8037 -1.9012 4.8505 C.3 1 noname -0.0087 24 H1 3.6203 2.5603 1.1086 H 1 noname 0.0304 25 H2 4.1026 1.8102 -0.4319 H 1 noname 0.0304 26 H3 3.2373 3.3657 -0.4319 H 1 noname 0.0304 27 H4 0.6888 -2.6640 -0.1230 H 1 noname 0.0662 28 H5 -1.9934 2.0001 0.9278 H 1 noname 0.0296 29 H6 -1.6521 2.8226 -0.6134 H 1 noname 0.0296 30 H7 -2.2763 1.1557 -0.6134 H 1 noname 0.0296 31 H8 -1.0545 -4.5394 -0.2166 H 1 noname 0.0841 32 H9 -5.0671 -1.5536 -1.0959 H 1 noname 0.1373 33 H10 -7.0194 -1.2432 0.3672 H 1 noname 0.0639 34 H11 -3.0779 -1.9932 1.9013 H 1 noname 0.0639 35 H12 -7.9026 -1.1483 2.6827 H 1 noname 0.0639 36 H13 -3.9611 -1.8983 4.2168 H 1 noname 0.0639 37 H14 -6.3952 -0.1442 6.4056 H 1 noname 0.0398 38 H15 -5.4799 0.3289 4.9542 H 1 noname 0.0398 39 H16 -7.2576 0.4194 4.9542 H 1 noname 0.0398 40 H17 -8.1426 -2.0111 5.8807 H 1 noname 0.0398 41 H18 -8.4272 -1.1678 4.3392 H 1 noname 0.0398 42 H19 -7.8781 -2.8609 4.3392 H 1 noname 0.0398 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 5 6 1 11 8 11 1 12 9 12 2 13 11 13 2 14 11 14 1 15 12 13 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 21 23 1 26 7 24 1 27 7 25 1 28 7 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 10 30 1 33 12 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1