@MOLECULE 67212203 48 50 1 SMALL USER_CHARGES @ATOM 1 N1 -0.6353 -1.9567 0.5111 N.3 1 noname -0.0325 2 N2 -4.8811 0.2166 3.1685 N.3 1 noname -0.0325 3 C1 0.4668 -1.8483 1.2656 C.2 1 noname -0.0422 4 C2 -4.9809 1.5175 2.8630 C.2 1 noname -0.0422 5 C3 1.9458 -2.7498 2.9378 C.2 1 noname -0.0647 6 C4 -6.0973 3.6366 3.1061 C.2 1 noname -0.0647 7 C5 -1.6773 -1.4233 1.1633 C.2 1 noname -0.0557 8 C6 -3.8391 -0.3168 2.5164 C.2 1 noname -0.0557 9 C7 2.7532 -1.6235 2.8309 C.2 1 noname -0.0877 10 C8 -5.1878 4.2163 2.2291 C.2 1 noname -0.0877 11 C9 0.8025 -2.8622 2.1552 C.2 1 noname -0.0677 12 C10 -5.9938 2.2872 3.4230 C.2 1 noname -0.0677 13 C11 1.2743 -0.7220 1.1587 C.2 1 noname -0.0711 14 C12 -4.0714 2.0971 1.9861 C.2 1 noname -0.0711 15 C13 2.4175 -0.6096 1.9413 C.2 1 noname -0.0691 16 C14 -4.1749 3.4466 1.6691 C.2 1 noname -0.0691 17 C15 -2.9369 -1.4193 0.5755 C.2 1 noname -0.0607 18 C16 -4.0178 -0.8661 1.2521 C.2 1 noname -0.0607 19 C17 -1.4986 -0.8740 2.4276 C.2 1 noname -0.0607 20 C18 -2.5795 -0.3208 3.1041 C.2 1 noname -0.0607 21 C19 -7.1612 4.4451 3.6943 C.3 1 noname -0.0017 22 C20 2.2984 -3.8148 3.8722 C.3 1 noname -0.0017 23 C21 -5.2966 5.6337 1.8963 C.3 1 noname -0.0066 24 C22 3.9540 -1.5054 3.6530 C.3 1 noname -0.0066 25 H1 -6.6611 1.8618 4.0665 H 1 noname 0.0642 26 H2 0.2100 -3.6887 2.2337 H 1 noname 0.0642 27 H3 -0.8122 -2.8930 0.3298 H 1 noname 0.1342 28 H4 -4.7490 0.1182 4.1244 H 1 noname 0.1342 29 H5 -3.3281 1.5323 1.5751 H 1 noname 0.0639 30 H6 1.0280 0.0221 0.5059 H 1 noname 0.0639 31 H7 -3.5076 3.8719 1.0256 H 1 noname 0.0626 32 H8 3.0101 0.2170 1.8628 H 1 noname 0.0626 33 H9 -4.9421 -0.8631 0.8207 H 1 noname 0.0639 34 H10 -3.0680 -1.8224 -0.3522 H 1 noname 0.0639 35 H11 -2.4483 0.0823 4.0319 H 1 noname 0.0639 36 H12 -0.5743 -0.8769 2.8589 H 1 noname 0.0639 37 H13 1.4945 -3.9430 4.5971 H 1 noname 0.0280 38 H14 2.4451 -4.7454 3.3239 H 1 noname 0.0280 39 H15 -8.1297 4.0330 3.4108 H 1 noname 0.0280 40 H16 -7.0663 4.4362 4.7801 H 1 noname 0.0280 41 H17 -7.0820 5.4697 3.3311 H 1 noname 0.0280 42 H18 3.2188 -3.5511 4.3932 H 1 noname 0.0280 43 H19 -5.4450 5.7443 0.8221 H 1 noname 0.0280 44 H20 -6.1442 6.0675 2.4268 H 1 noname 0.0280 45 H21 3.8783 -0.6181 4.2814 H 1 noname 0.0280 46 H22 4.0515 -2.3896 4.2829 H 1 noname 0.0280 47 H23 4.8288 -1.4204 3.0082 H 1 noname 0.0280 48 H24 -4.3816 6.1474 2.1914 H 1 noname 0.0280 @BOND 1 1 3 1 2 1 7 1 3 1 27 1 4 2 4 1 5 2 8 1 6 2 28 1 7 3 11 2 8 3 13 1 9 4 12 2 10 4 14 1 11 5 9 2 12 5 11 1 13 5 22 1 14 6 10 2 15 6 12 1 16 6 21 1 17 7 17 2 18 7 19 1 19 8 18 2 20 8 20 1 21 9 15 1 22 9 24 1 23 10 16 1 24 10 23 1 25 11 26 1 26 12 25 1 27 13 15 2 28 13 30 1 29 14 16 2 30 14 29 1 31 15 32 1 32 16 31 1 33 17 18 1 34 17 34 1 35 18 33 1 36 19 20 2 37 19 36 1 38 20 35 1 39 21 39 1 40 21 40 1 41 21 41 1 42 22 37 1 43 22 38 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 48 1 48 24 45 1 49 24 46 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1