@MOLECULE 71587560 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.1423 -2.8440 -6.7975 O.2 1 noname -0.2494 2 O2 2.5971 -0.3490 -6.7205 O.2 1 noname -0.2960 3 O3 0.8312 6.8879 -9.6267 O.2 1 noname -0.2962 4 O4 3.7880 8.3155 -6.9176 O.3 1 noname -0.2138 5 O5 2.4883 9.7143 -5.7231 O.2 1 noname -0.2494 6 O6 -3.3562 9.5532 -8.0293 O.3 1 noname -0.2189 7 O7 -2.0441 10.4804 -6.4510 O.2 1 noname -0.2559 8 N1 2.0217 -1.6525 -8.4533 N.3 1 noname 0.0539 9 N2 2.5292 -2.9261 -10.8594 N.3 1 noname -0.1369 10 N3 2.5731 1.0922 -8.1484 N.3 1 noname -0.1414 11 N4 1.0867 -4.7199 -10.2215 N.3 1 noname -0.0079 12 N5 -0.1795 -4.5545 -8.2624 N.2 1 noname -0.1547 13 N6 1.1123 7.1644 -7.4182 N.3 1 noname -0.0694 14 N7 -0.5164 -6.3806 -9.7257 N.3 1 noname -0.1233 15 C1 2.9221 -0.9747 -9.3250 C.3 1 noname 0.0479 16 C2 3.0323 -1.5831 -10.7493 C.3 1 noname 0.0187 17 C3 2.5222 0.5014 -9.4277 C.3 1 noname 0.0178 18 C4 1.4220 -2.8449 -8.7242 C.2 1 noname 0.0323 19 C5 1.7092 -3.5277 -9.9285 C.2 1 noname -0.1023 20 C6 0.4401 -3.3986 -7.8774 C.2 1 noname 0.1390 21 C7 1.7437 -1.0727 -7.2777 C.2 1 noname 0.0674 22 C8 2.2235 2.3827 -8.2382 C.2 1 noname -0.0172 23 C9 0.1173 -5.2427 -9.4108 C.2 1 noname -0.0789 24 C10 1.8850 2.9269 -9.4717 C.2 1 noname -0.0536 25 C11 2.1994 3.1771 -7.0979 C.2 1 noname -0.0536 26 C12 1.3760 8.5461 -7.5158 C.3 1 noname 0.1007 27 C13 1.4982 5.0599 -8.4244 C.2 1 noname -0.0447 28 C14 0.2179 9.2974 -7.0406 C.3 1 noname -0.0184 29 C15 1.5224 4.2655 -9.5648 C.2 1 noname -0.0197 30 C16 1.8367 4.5158 -7.1910 C.2 1 noname -0.0197 31 C17 1.1356 6.3986 -8.5175 C.2 1 noname 0.0076 32 C18 -1.0019 8.9493 -7.8962 C.3 1 noname 0.0355 33 C19 2.5958 8.8942 -6.6603 C.2 1 noname 0.1440 34 C20 -2.1600 9.7006 -7.4210 C.2 1 noname 0.1348 35 H1 3.9055 -1.0055 -8.8566 H 1 noname 0.0503 36 H2 2.5122 -0.9409 -11.4600 H 1 noname 0.0449 37 H3 4.0713 -1.5555 -11.0776 H 1 noname 0.0449 38 H4 1.5091 0.5767 -9.8226 H 1 noname 0.0449 39 H5 3.2116 1.0191 -10.0947 H 1 noname 0.0449 40 H6 2.1647 -3.0630 -11.7478 H 1 noname 0.1292 41 H7 3.4748 1.0252 -7.7970 H 1 noname 0.1281 42 H8 1.3421 -5.2016 -11.0237 H 1 noname 0.1377 43 H9 0.8357 -1.2219 -6.8375 H 1 noname 0.1237 44 H10 1.9028 2.3439 -10.3084 H 1 noname 0.0639 45 H11 2.4478 2.7778 -6.1927 H 1 noname 0.0639 46 H12 1.5756 8.8053 -8.5556 H 1 noname 0.0578 47 H13 0.0183 9.0382 -6.0009 H 1 noname 0.0293 48 H14 0.4218 10.3655 -7.1161 H 1 noname 0.0293 49 H15 1.2740 4.6648 -10.4699 H 1 noname 0.0631 50 H16 1.8190 5.0987 -6.3542 H 1 noname 0.0631 51 H17 0.9140 6.7683 -6.5553 H 1 noname 0.1322 52 H18 -1.2058 7.8812 -7.8207 H 1 noname 0.0373 53 H19 -0.8023 9.2085 -8.9359 H 1 noname 0.0373 54 H20 -1.1649 -6.5911 -9.0357 H 1 noname 0.1268 55 H21 -0.9719 -6.2726 -10.5753 H 1 noname 0.1268 56 H22 4.4264 8.1640 -6.1896 H 1 noname 0.2213 57 H23 -3.9914 10.2992 -8.0485 H 1 noname 0.2213 @BOND 1 1 20 2 2 2 21 2 3 3 31 2 4 4 33 1 5 4 56 1 6 5 33 2 7 6 34 1 8 6 57 1 9 7 34 2 10 8 15 1 11 8 18 1 12 8 21 1 13 9 16 1 14 9 19 1 15 9 40 1 16 10 17 1 17 10 22 1 18 10 41 1 19 11 19 1 20 11 23 1 21 11 42 1 22 12 20 1 23 12 23 2 24 26 13 1 25 13 31 1 26 13 51 1 27 14 23 1 28 14 54 1 29 14 55 1 30 15 16 1 31 15 17 1 32 15 35 1 33 16 36 1 34 16 37 1 35 17 38 1 36 17 39 1 37 18 19 2 38 18 20 1 39 21 43 1 40 22 24 2 41 22 25 1 42 24 29 1 43 24 44 1 44 25 30 2 45 25 45 1 46 26 28 1 47 26 33 1 48 26 46 1 49 27 29 2 50 27 30 1 51 27 31 1 52 28 32 1 53 28 47 1 54 28 48 1 55 29 49 1 56 30 50 1 57 32 34 1 58 32 52 1 59 32 53 1 @SUBSTRUCTURE 1 noname 1