@MOLECULE 245540 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.7374 1.2752 -1.6086 O.2 1 noname -0.2510 2 C1 1.4382 1.1997 -0.3972 C.2 1 noname 0.1303 3 N1 1.6319 0.1001 0.3800 N.3 1 noname -0.1046 4 N2 0.8776 2.2000 0.3199 N.3 1 noname -0.1055 5 C2 1.2136 0.4501 1.6343 C.2 1 noname 0.0298 6 C3 2.2566 -1.1501 -0.0268 C.3 1 noname 0.0237 7 C4 0.7261 1.7589 1.5708 C.2 1 noname 0.0323 8 C5 0.5191 3.4747 -0.1646 C.3 1 noname 0.0008 9 C6 1.2797 -0.1804 2.9049 C.2 1 noname 0.0153 10 C7 1.1983 -2.2405 -0.3061 C.3 1 noname -0.0351 11 C8 2.0910 -1.7472 -1.4474 C.3 1 noname -0.0351 12 C9 0.1698 2.4346 2.6845 C.2 1 noname 0.0272 13 C10 0.6807 0.4955 4.0325 C.2 1 noname 0.0433 14 C11 2.0955 -1.2995 3.1390 C.2 1 noname -0.0088 15 N3 0.1607 1.7566 3.8705 N.2 1 noname -0.2396 16 C12 0.7077 -0.0500 5.3456 C.2 1 noname -0.0072 17 C13 2.3963 -1.6924 4.4706 C.2 1 noname -0.0314 18 C14 1.5802 -1.1555 5.5241 C.2 1 noname -0.0253 19 C15 3.6327 -2.4503 4.6725 C.2 1 noname -0.0131 20 C16 4.1333 -2.7577 5.9776 C.2 1 noname 0.0195 21 C17 4.5545 -2.8484 3.6283 C.2 1 noname 0.0195 22 N4 5.3282 -3.3932 6.1888 N.2 1 noname -0.2336 23 N5 5.7427 -3.4802 3.8746 N.2 1 noname -0.2336 24 C18 6.1242 -3.7624 5.1500 C.2 1 noname 0.0804 25 N6 7.2792 -4.4013 5.3812 N.3 1 noname -0.0809 26 H1 3.1334 -0.9426 0.5866 H 1 noname 0.0476 27 H2 0.3311 4.1431 0.6757 H 1 noname 0.0404 28 H3 1.3313 3.8742 -0.7719 H 1 noname 0.0404 29 H4 -0.3822 3.3923 -0.7719 H 1 noname 0.0404 30 H5 1.4319 -3.2336 0.0777 H 1 noname 0.0283 31 H6 0.1642 -1.8972 -0.3363 H 1 noname 0.0283 32 H7 1.6059 -1.1002 -2.1783 H 1 noname 0.0283 33 H8 2.8736 -2.4366 -1.7643 H 1 noname 0.0283 34 H9 -0.2383 3.4439 2.6307 H 1 noname 0.0857 35 H10 2.4928 -1.8596 2.2925 H 1 noname 0.0636 36 H11 0.1021 0.3512 6.1583 H 1 noname 0.0645 37 H12 1.6256 -1.6119 6.5129 H 1 noname 0.0629 38 H13 3.5671 -2.4902 6.8698 H 1 noname 0.0847 39 H14 4.3374 -2.6581 2.5773 H 1 noname 0.0847 40 H15 7.2911 -5.4074 5.4683 H 1 noname 0.1273 41 H16 8.1378 -3.8766 5.4683 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 11 1 16 12 15 2 17 13 16 2 18 13 15 1 19 14 17 1 20 16 18 1 21 17 19 1 22 17 18 2 23 19 20 2 24 19 21 1 25 20 22 1 26 21 23 2 27 22 24 2 28 23 24 1 29 24 25 1 30 6 26 1 31 8 27 1 32 8 28 1 33 8 29 1 34 10 30 1 35 10 31 1 36 11 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 16 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 25 40 1 45 25 41 1 @SUBSTRUCTURE 1 noname 1