@MOLECULE 70457112 57 57 1 SMALL USER_CHARGES @ATOM 1 N1 -0.0423 0.0088 -0.0332 N.2 1 noname 0.0000 2 C1 -4.2231 -3.6622 2.6361 C.3 1 noname 0.0000 3 C2 -4.8529 -3.8299 4.0203 C.3 1 noname 0.0000 4 C3 -3.2154 -2.5115 2.6703 C.3 1 noname 0.0000 5 C4 -5.8607 -4.9806 3.9861 C.3 1 noname 0.0000 6 C5 -2.5855 -2.3438 1.2861 C.3 1 noname 0.0000 7 C6 -6.4905 -5.1483 5.3703 C.3 1 noname 0.0000 8 C7 -1.5778 -1.1931 1.3203 C.3 1 noname 0.0000 9 C8 -7.4983 -6.2991 5.3361 C.3 1 noname 0.0000 10 C9 -0.9480 -1.0254 -0.0640 C.3 1 noname 0.0000 11 C10 -8.1281 -6.4668 6.7203 C.3 1 noname 0.0000 12 C11 -9.1359 -7.6175 6.6861 C.3 1 noname 0.0000 13 C12 1.2681 -0.3062 0.2915 C.2 1 noname 0.0000 14 C13 -0.5186 1.2777 -0.3298 C.2 1 noname 0.0000 15 C14 0.4117 2.3647 -0.3109 C.2 1 noname 0.0000 16 C15 2.2325 0.7477 0.3341 C.2 1 noname 0.0000 17 C16 -9.7657 -7.7852 8.0703 C.3 1 noname 0.0000 18 C17 1.7750 2.0710 0.0257 C.2 1 noname 0.0000 19 C18 -0.0034 3.6984 -0.6171 C.3 1 noname 0.0000 20 C19 1.6464 -1.6553 0.5773 C.3 1 noname 0.0000 21 C20 -0.4464 4.4022 0.6672 C.3 1 noname 0.0000 22 H1 -5.0024 -3.4412 1.9067 H 1 noname 0.0000 23 H2 -3.7131 -4.5836 2.3549 H 1 noname 0.0000 24 H3 -5.3630 -2.9085 4.3015 H 1 noname 0.0000 25 H4 -4.0737 -4.0510 4.7497 H 1 noname 0.0000 26 H5 -3.7254 -1.5901 2.9514 H 1 noname 0.0000 27 H6 -2.4361 -2.7326 3.3997 H 1 noname 0.0000 28 H7 -6.6400 -4.7596 3.2567 H 1 noname 0.0000 29 H8 -5.3507 -5.9020 3.7049 H 1 noname 0.0000 30 H9 -3.3648 -2.1227 0.5567 H 1 noname 0.0000 31 H10 -2.0755 -3.2652 1.0049 H 1 noname 0.0000 32 H11 -7.0005 -4.2270 5.6515 H 1 noname 0.0000 33 H12 -5.7113 -5.3694 6.0997 H 1 noname 0.0000 34 H13 -2.0878 -0.2717 1.6014 H 1 noname 0.0000 35 H14 -0.7985 -1.4141 2.0497 H 1 noname 0.0000 36 H15 -8.2775 -6.0780 4.6067 H 1 noname 0.0000 37 H16 -6.9883 -7.2204 5.0549 H 1 noname 0.0000 38 H17 -1.7272 -0.8043 -0.7933 H 1 noname 0.0000 39 H18 -0.4380 -1.9468 -0.3451 H 1 noname 0.0000 40 H19 -8.6381 -5.5454 7.0015 H 1 noname 0.0000 41 H20 -7.3488 -6.6878 7.4497 H 1 noname 0.0000 42 H21 -9.9151 -7.3964 5.9567 H 1 noname 0.0000 43 H22 -8.6258 -8.5389 6.4049 H 1 noname 0.0000 44 H23 -1.4728 1.4265 -0.5478 H 1 noname 0.0000 45 H24 3.1783 0.5711 0.5671 H 1 noname 0.0000 46 H25 -10.4836 -8.6050 8.0459 H 1 noname 0.0000 47 H26 -10.2757 -6.8638 8.3515 H 1 noname 0.0000 48 H27 -8.9864 -8.0062 8.7997 H 1 noname 0.0000 49 H28 2.4283 2.8146 0.0460 H 1 noname 0.0000 50 H29 -0.8358 3.6675 -1.3201 H 1 noname 0.0000 51 H30 0.8282 4.2445 -1.0624 H 1 noname 0.0000 52 H31 2.0450 -1.7140 1.5901 H 1 noname 0.0000 53 H32 0.7739 -2.3031 0.4921 H 1 noname 0.0000 54 H33 2.4085 -1.9771 -0.1324 H 1 noname 0.0000 55 H34 -0.7628 5.4188 0.4337 H 1 noname 0.0000 56 H35 -1.2780 3.8561 1.1125 H 1 noname 0.0000 57 H36 0.3860 4.4332 1.3702 H 1 noname 0.0000 @BOND 1 1 10 1 2 1 13 2 3 1 14 1 4 2 3 1 5 2 4 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 24 1 10 3 25 1 11 4 6 1 12 4 26 1 13 4 27 1 14 5 7 1 15 5 28 1 16 5 29 1 17 6 8 1 18 6 30 1 19 6 31 1 20 7 9 1 21 7 32 1 22 7 33 1 23 8 10 1 24 8 34 1 25 8 35 1 26 9 11 1 27 9 36 1 28 9 37 1 29 10 38 1 30 10 39 1 31 11 12 1 32 11 40 1 33 11 41 1 34 12 17 1 35 12 42 1 36 12 43 1 37 13 16 1 38 13 20 1 39 14 15 2 40 14 44 1 41 15 18 1 42 15 19 1 43 16 18 2 44 16 45 1 45 17 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 19 21 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 55 21 55 1 56 21 56 1 57 21 57 1 @SUBSTRUCTURE 1 noname 1