@MOLECULE DB04684 44 43 1 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 noname -0.3166 2 C1 1.4620 0.0000 0.0000 C.3 1 noname -0.0048 3 C2 -0.4873 1.3784 0.0000 C.3 1 noname -0.0048 4 C3 1.9720 -1.4425 0.0000 C.3 1 noname -0.0406 5 C4 -2.0173 1.3784 0.0000 C.3 1 noname -0.0406 6 C5 3.5020 -1.4425 0.0000 C.3 1 noname -0.0520 7 C6 -2.5273 2.8209 0.0000 C.3 1 noname -0.0520 8 C7 4.0120 -2.8850 0.0000 C.3 1 noname -0.0520 9 C8 -4.0573 2.8209 0.0000 C.3 1 noname -0.0520 10 C9 5.5420 -2.8850 0.0000 C.3 1 noname -0.0409 11 C10 -4.5673 4.2634 0.0000 C.3 1 noname -0.0409 12 C11 6.0520 -4.3275 0.0000 C.3 1 noname -0.0076 13 C12 -6.0973 4.2634 0.0000 C.3 1 noname -0.0076 14 N2 7.5140 -4.3275 0.0000 N.3 1 noname -0.3304 15 N3 -6.5847 5.6418 0.0000 N.3 1 noname -0.3304 16 H1 -0.5831 -0.8247 0.0000 H 1 noname 0.1222 17 H2 1.7622 0.4549 -0.9440 H 1 noname 0.0427 18 H3 1.7622 0.4549 0.9440 H 1 noname 0.0427 19 H4 -0.1585 1.8130 0.9440 H 1 noname 0.0427 20 H5 -0.1585 1.8130 -0.9440 H 1 noname 0.0427 21 H6 1.6573 -1.8875 0.9440 H 1 noname 0.0279 22 H7 1.6573 -1.8875 -0.9440 H 1 noname 0.0279 23 H8 -2.3320 0.9334 -0.9440 H 1 noname 0.0279 24 H9 -2.3320 0.9334 0.9440 H 1 noname 0.0279 25 H10 3.8167 -0.9975 -0.9440 H 1 noname 0.0267 26 H11 3.8167 -0.9975 0.9440 H 1 noname 0.0267 27 H12 -2.2127 3.2659 0.9440 H 1 noname 0.0267 28 H13 -2.2127 3.2659 -0.9440 H 1 noname 0.0267 29 H14 3.6973 -3.3300 0.9440 H 1 noname 0.0267 30 H15 3.6973 -3.3300 -0.9440 H 1 noname 0.0267 31 H16 -4.3720 2.3759 -0.9440 H 1 noname 0.0267 32 H17 -4.3720 2.3759 0.9440 H 1 noname 0.0267 33 H18 5.8567 -2.4400 -0.9440 H 1 noname 0.0279 34 H19 5.8567 -2.4400 0.9440 H 1 noname 0.0279 35 H20 -4.2527 4.7084 0.9440 H 1 noname 0.0279 36 H21 -4.2527 4.7084 -0.9440 H 1 noname 0.0279 37 H22 5.7518 -4.7824 0.9440 H 1 noname 0.0425 38 H23 5.7518 -4.7824 -0.9440 H 1 noname 0.0425 39 H24 -6.4261 3.8287 -0.9440 H 1 noname 0.0425 40 H25 -6.4261 3.8287 0.9440 H 1 noname 0.0425 41 H26 8.0190 -5.2022 0.0000 H 1 noname 0.1184 42 H27 8.0190 -3.4528 0.0000 H 1 noname 0.1184 43 H28 -5.9283 6.4094 0.0000 H 1 noname 0.1184 44 H29 -7.5777 5.8263 0.0000 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 8 29 1 29 8 30 1 30 9 31 1 31 9 32 1 32 10 33 1 33 10 34 1 34 11 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 @SUBSTRUCTURE 1 noname 1