@MOLECULE 86278210 63 63 1 SMALL USER_CHARGES @ATOM 1 N1 -0.0423 0.0088 -0.0332 N.2 1 noname 0.0000 2 C1 -4.8529 -3.8299 4.0203 C.3 1 noname 0.0000 3 C2 -5.8607 -4.9806 3.9861 C.3 1 noname 0.0000 4 C3 -4.2231 -3.6622 2.6361 C.3 1 noname 0.0000 5 C4 -6.4905 -5.1483 5.3703 C.3 1 noname 0.0000 6 C5 -3.2154 -2.5115 2.6703 C.3 1 noname 0.0000 7 C6 -7.4983 -6.2991 5.3361 C.3 1 noname 0.0000 8 C7 -2.5855 -2.3438 1.2861 C.3 1 noname 0.0000 9 C8 -8.1281 -6.4668 6.7203 C.3 1 noname 0.0000 10 C9 -1.5778 -1.1931 1.3203 C.3 1 noname 0.0000 11 C10 -9.1359 -7.6175 6.6861 C.3 1 noname 0.0000 12 C11 -0.9480 -1.0254 -0.0640 C.3 1 noname 0.0000 13 C12 -9.7657 -7.7852 8.0703 C.3 1 noname 0.0000 14 C13 -10.7734 -8.9359 8.0361 C.3 1 noname 0.0000 15 C14 1.2681 -0.3062 0.2915 C.2 1 noname 0.0000 16 C15 -0.5186 1.2777 -0.3298 C.2 1 noname 0.0000 17 C16 0.4117 2.3647 -0.3109 C.2 1 noname 0.0000 18 C17 2.2325 0.7477 0.3341 C.2 1 noname 0.0000 19 C18 -11.4033 -9.1036 9.4203 C.3 1 noname 0.0000 20 C19 1.7750 2.0710 0.0257 C.2 1 noname 0.0000 21 C20 -0.0034 3.6984 -0.6171 C.3 1 noname 0.0000 22 C21 1.6464 -1.6553 0.5773 C.3 1 noname 0.0000 23 C22 -0.4464 4.4022 0.6672 C.3 1 noname 0.0000 24 H1 -5.3630 -2.9085 4.3015 H 1 noname 0.0000 25 H2 -4.0737 -4.0510 4.7497 H 1 noname 0.0000 26 H3 -6.6400 -4.7596 3.2567 H 1 noname 0.0000 27 H4 -5.3507 -5.9020 3.7049 H 1 noname 0.0000 28 H5 -5.0024 -3.4412 1.9067 H 1 noname 0.0000 29 H6 -3.7131 -4.5836 2.3549 H 1 noname 0.0000 30 H7 -7.0005 -4.2270 5.6515 H 1 noname 0.0000 31 H8 -5.7113 -5.3694 6.0997 H 1 noname 0.0000 32 H9 -3.7254 -1.5901 2.9514 H 1 noname 0.0000 33 H10 -2.4361 -2.7326 3.3997 H 1 noname 0.0000 34 H11 -8.2775 -6.0780 4.6067 H 1 noname 0.0000 35 H12 -6.9883 -7.2204 5.0549 H 1 noname 0.0000 36 H13 -3.3648 -2.1227 0.5567 H 1 noname 0.0000 37 H14 -2.0755 -3.2652 1.0049 H 1 noname 0.0000 38 H15 -8.6381 -5.5454 7.0015 H 1 noname 0.0000 39 H16 -7.3488 -6.6878 7.4497 H 1 noname 0.0000 40 H17 -2.0878 -0.2717 1.6014 H 1 noname 0.0000 41 H18 -0.7985 -1.4141 2.0497 H 1 noname 0.0000 42 H19 -9.9151 -7.3964 5.9567 H 1 noname 0.0000 43 H20 -8.6258 -8.5389 6.4049 H 1 noname 0.0000 44 H21 -1.7272 -0.8043 -0.7933 H 1 noname 0.0000 45 H22 -0.4380 -1.9468 -0.3451 H 1 noname 0.0000 46 H23 -10.2757 -6.8638 8.3515 H 1 noname 0.0000 47 H24 -8.9864 -8.0062 8.7997 H 1 noname 0.0000 48 H25 -11.5527 -8.7148 7.3067 H 1 noname 0.0000 49 H26 -10.2634 -9.8573 7.7549 H 1 noname 0.0000 50 H27 -1.4728 1.4265 -0.5478 H 1 noname 0.0000 51 H28 3.1783 0.5711 0.5671 H 1 noname 0.0000 52 H29 -12.1212 -9.9234 9.3959 H 1 noname 0.0000 53 H30 -11.9133 -8.1822 9.7015 H 1 noname 0.0000 54 H31 -10.6240 -9.3247 10.1497 H 1 noname 0.0000 55 H32 2.4283 2.8146 0.0460 H 1 noname 0.0000 56 H33 -0.8358 3.6675 -1.3201 H 1 noname 0.0000 57 H34 0.8282 4.2445 -1.0624 H 1 noname 0.0000 58 H35 2.0450 -1.7140 1.5901 H 1 noname 0.0000 59 H36 0.7739 -2.3031 0.4921 H 1 noname 0.0000 60 H37 2.4085 -1.9771 -0.1324 H 1 noname 0.0000 61 H38 -0.7628 5.4188 0.4337 H 1 noname 0.0000 62 H39 -1.2780 3.8561 1.1125 H 1 noname 0.0000 63 H40 0.3860 4.4332 1.3702 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 15 2 3 1 16 1 4 2 3 1 5 2 4 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 6 1 12 4 28 1 13 4 29 1 14 5 7 1 15 5 30 1 16 5 31 1 17 6 8 1 18 6 32 1 19 6 33 1 20 7 9 1 21 7 34 1 22 7 35 1 23 8 10 1 24 8 36 1 25 8 37 1 26 9 11 1 27 9 38 1 28 9 39 1 29 10 12 1 30 10 40 1 31 10 41 1 32 11 13 1 33 11 42 1 34 11 43 1 35 12 44 1 36 12 45 1 37 13 14 1 38 13 46 1 39 13 47 1 40 14 19 1 41 14 48 1 42 14 49 1 43 15 18 1 44 15 22 1 45 16 17 2 46 16 50 1 47 17 20 1 48 17 21 1 49 18 20 2 50 18 51 1 51 19 52 1 52 19 53 1 53 19 54 1 54 20 55 1 55 21 23 1 56 21 56 1 57 21 57 1 58 22 58 1 59 22 59 1 60 22 60 1 61 23 61 1 62 23 62 1 63 23 63 1 @SUBSTRUCTURE 1 noname 1