@MOLECULE 174365 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.0613 2.4898 -0.8367 O.3 1 noname -0.3727 2 C1 4.3190 2.9482 0.3448 C.3 1 noname 0.0684 3 C2 4.4242 2.2737 -2.1420 C.3 1 noname 0.0684 4 C3 2.7909 2.6336 0.3183 C.3 1 noname 0.0322 5 C4 4.4879 4.4665 0.4989 C.3 1 noname -0.0374 6 C5 2.8918 2.5041 -2.1677 C.3 1 noname 0.0322 7 C6 5.0866 3.1215 -3.2289 C.3 1 noname -0.0374 8 N1 2.4066 1.9946 -0.9195 N.3 1 noname -0.0544 9 C7 1.6693 0.8501 -0.9228 C.2 1 noname 0.0952 10 N2 2.0309 -0.2169 -1.6877 N.2 1 noname -0.2302 11 N3 0.5595 0.7362 -0.1667 N.2 1 noname -0.2368 12 C8 1.3492 -1.3792 -1.6982 C.2 1 noname 0.0516 13 C9 -0.2105 -0.3893 -0.1605 C.2 1 noname 0.0568 14 N4 1.8152 -2.4232 -2.4538 N.2 1 noname -0.2023 15 C10 0.1699 -1.5270 -0.9149 C.2 1 noname -0.0101 16 N5 -1.3656 -0.2686 0.5067 N.3 1 noname -0.0852 17 C11 1.1964 -3.6440 -2.4995 C.2 1 noname 0.0305 18 C12 -0.4996 -2.7857 -0.9696 C.2 1 noname -0.0132 19 C13 -1.4886 -0.7000 1.8713 C.3 1 noname 0.0365 20 C14 -2.3791 0.4947 -0.1516 C.3 1 noname 0.0284 21 C15 1.7306 -4.6680 -3.2729 C.2 1 noname -0.0205 22 C16 0.0106 -3.8598 -1.7562 C.2 1 noname -0.0084 23 C17 -2.4157 0.2434 2.7331 C.3 1 noname 0.0625 24 C18 -0.1004 -0.7729 2.5103 C.3 1 noname -0.0469 25 C19 -2.6628 1.7764 0.6971 C.3 1 noname 0.0599 26 C20 3.1026 -4.7349 -3.4858 C.2 1 noname -0.0046 27 C21 0.8928 -5.6251 -3.8334 C.2 1 noname -0.0455 28 O2 -2.6669 1.5715 2.1522 O.3 1 noname -0.3783 29 C22 3.6367 -5.7589 -4.2592 C.2 1 noname 0.0078 30 C23 1.4270 -6.6491 -4.6068 C.2 1 noname -0.0437 31 O3 4.9692 -5.8238 -4.4660 O.3 1 noname -0.2767 32 C24 2.7990 -6.7160 -4.8197 C.2 1 noname -0.0218 33 C25 5.3033 -5.0886 -5.6340 C.3 1 noname 0.0423 34 H1 4.7890 2.3804 1.1477 H 1 noname 0.0613 35 H2 4.6153 1.2123 -2.3000 H 1 noname 0.0613 36 H3 2.5912 1.8920 1.0919 H 1 noname 0.0462 37 H4 2.2562 3.5834 0.3228 H 1 noname 0.0462 38 H5 4.5165 4.7232 1.5579 H 1 noname 0.0257 39 H6 5.4181 4.7786 0.0242 H 1 noname 0.0257 40 H7 3.6491 4.9755 0.0242 H 1 noname 0.0257 41 H8 2.6972 3.5766 -2.1580 H 1 noname 0.0462 42 H9 2.4550 1.8779 -2.9456 H 1 noname 0.0462 43 H10 5.5404 2.4677 -3.9736 H 1 noname 0.0257 44 H11 4.3357 3.7506 -3.7070 H 1 noname 0.0257 45 H12 5.8557 3.7506 -2.7807 H 1 noname 0.0257 46 H13 -1.4177 -2.9293 -0.4000 H 1 noname 0.0632 47 H14 -1.9329 -1.6900 1.7677 H 1 noname 0.0492 48 H15 -1.9417 0.7998 -1.1023 H 1 noname 0.0459 49 H16 -3.2703 -0.1328 -0.1381 H 1 noname 0.0459 50 H17 -0.4950 -4.8249 -1.7886 H 1 noname 0.0645 51 H18 -3.4001 -0.2234 2.7665 H 1 noname 0.0582 52 H19 -1.8808 0.4543 3.6591 H 1 noname 0.0582 53 H20 -0.1993 -0.7677 3.5958 H 1 noname 0.0247 54 H21 0.3970 -1.6902 2.1951 H 1 noname 0.0247 55 H22 0.4903 0.0873 2.1951 H 1 noname 0.0247 56 H23 -1.8313 2.4593 0.5231 H 1 noname 0.0580 57 H24 -3.6814 2.0878 0.4657 H 1 noname 0.0580 58 H25 3.7595 -3.9843 -3.0463 H 1 noname 0.0657 59 H26 -0.1830 -5.5727 -3.6664 H 1 noname 0.0629 60 H27 0.7700 -7.3997 -5.0463 H 1 noname 0.0623 61 H28 3.2179 -7.5190 -5.4262 H 1 noname 0.0650 62 H29 5.5352 -5.7797 -6.4444 H 1 noname 0.0535 63 H30 4.4600 -4.4609 -5.9219 H 1 noname 0.0535 64 H31 6.1713 -4.4609 -5.4323 H 1 noname 0.0535 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 1 35 29 32 2 36 30 32 1 37 31 33 1 38 2 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 27 59 1 64 30 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1