@MOLECULE 174295 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 3.3376 -3.3373 2.2118 S.3 1 noname -0.2125 2 C1 1.7491 -2.6032 1.9657 C.2 1 noname 0.0381 3 C2 2.9633 -5.0261 2.5788 C.2 1 noname 0.0162 4 C3 0.9321 -3.7426 2.1403 C.2 1 noname 0.0020 5 C4 1.5637 -4.9730 2.4655 C.2 1 noname -0.0091 6 C5 -0.4555 -3.6958 1.8397 C.2 1 noname 0.0312 7 N1 -0.6783 -3.1545 0.6049 N.2 1 noname -0.2005 8 C6 -1.5499 -4.1876 2.6019 C.2 1 noname -0.0067 9 C7 -1.8838 -3.0553 0.0480 C.2 1 noname 0.0520 10 C8 -2.8475 -4.1083 2.0335 C.2 1 noname -0.0127 11 N2 -1.9438 -2.4564 -1.1468 N.2 1 noname -0.2301 12 C9 -3.0186 -3.5481 0.7294 C.2 1 noname -0.0088 13 C10 -3.1182 -2.2955 -1.8010 C.2 1 noname 0.0952 14 C11 -4.2281 -3.3823 -0.0028 C.2 1 noname 0.0569 15 N3 -4.2399 -2.7809 -1.2246 N.2 1 noname -0.2368 16 N4 -3.1302 -1.6472 -2.9866 N.3 1 noname -0.0544 17 N5 -5.4530 -3.6715 0.4820 N.3 1 noname -0.0852 18 C12 -3.9130 -0.4386 -3.1402 C.3 1 noname 0.0322 19 C13 -2.2189 -2.1084 -3.9960 C.3 1 noname 0.0322 20 C14 -6.0273 -4.9895 0.3234 C.3 1 noname 0.0365 21 C15 -6.2122 -2.5507 0.9552 C.3 1 noname 0.0284 22 C16 -3.1348 0.6454 -3.9474 C.3 1 noname 0.0684 23 C17 -1.1500 -0.9877 -4.0632 C.3 1 noname 0.0684 24 C18 -7.5835 -4.9538 0.0002 C.3 1 noname 0.0625 25 C19 -5.7891 -5.8060 1.5952 C.3 1 noname -0.0469 26 C20 -7.4600 -2.3643 0.0275 C.3 1 noname 0.0599 27 O1 -1.7019 0.3722 -4.1313 O.3 1 noname -0.3727 28 C21 -3.8137 0.7491 -5.3231 C.3 1 noname -0.0374 29 C22 -0.1899 -1.2709 -5.2146 C.3 1 noname -0.0374 30 O2 -8.1011 -3.6199 -0.3988 O.3 1 noname -0.3783 31 H1 1.3428 -1.6163 1.7442 H 1 noname 0.0746 32 H2 3.5013 -5.9400 2.8307 H 1 noname 0.0739 33 H3 0.9748 -5.8758 2.6280 H 1 noname 0.0638 34 H4 -1.3985 -4.6132 3.5939 H 1 noname 0.0645 35 H5 -3.7069 -4.4753 2.5946 H 1 noname 0.0632 36 H6 -4.7777 -0.7360 -3.7335 H 1 noname 0.0462 37 H7 -4.0511 -0.0613 -2.1269 H 1 noname 0.0462 38 H8 -1.7583 -3.0190 -3.6131 H 1 noname 0.0462 39 H9 -2.7726 -2.1309 -4.9347 H 1 noname 0.0462 40 H10 -5.4635 -5.3966 -0.5159 H 1 noname 0.0492 41 H11 -6.5606 -2.8345 1.9482 H 1 noname 0.0459 42 H12 -5.5600 -1.6859 0.8330 H 1 noname 0.0459 43 H13 -3.1169 1.5799 -3.3866 H 1 noname 0.0613 44 H14 -0.6081 -0.9515 -3.1182 H 1 noname 0.0613 45 H15 -7.7404 -5.5783 -0.8792 H 1 noname 0.0582 46 H16 -8.1069 -5.1795 0.9293 H 1 noname 0.0582 47 H17 -5.8335 -6.8690 1.3581 H 1 noname 0.0247 48 H18 -4.8072 -5.5654 2.0029 H 1 noname 0.0247 49 H19 -6.5568 -5.5654 2.3306 H 1 noname 0.0247 50 H20 -8.2215 -1.8577 0.6204 H 1 noname 0.0580 51 H21 -7.1011 -1.9142 -0.8980 H 1 noname 0.0580 52 H22 -4.0048 -0.2517 -5.7104 H 1 noname 0.0257 53 H23 -4.7569 1.2863 -5.2233 H 1 noname 0.0257 54 H24 -3.1607 1.2863 -6.0110 H 1 noname 0.0257 55 H25 -0.0835 -2.3482 -5.3422 H 1 noname 0.0257 56 H26 -0.5837 -0.8335 -6.1320 H 1 noname 0.0257 57 H27 0.7833 -0.8335 -4.9921 H 1 noname 0.0257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 4 5 1 7 6 7 2 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 12 1 14 11 13 1 15 12 14 2 16 13 15 2 17 13 16 1 18 14 17 1 19 14 15 1 20 16 18 1 21 16 19 1 22 20 17 1 23 17 21 1 24 22 18 1 25 23 19 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 23 27 1 33 24 30 1 34 26 30 1 35 2 31 1 36 3 32 1 37 5 33 1 38 8 34 1 39 10 35 1 40 18 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1