@MOLECULE 56843102 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0228 -1.4679 -3.2213 O.3 1 noname -0.2591 2 O2 -5.2750 -0.4890 -0.3660 O.3 1 noname -0.3749 3 O3 -3.8103 0.7533 1.6727 O.3 1 noname -0.3891 4 O4 -6.1710 -3.2865 -5.2132 O.3 1 noname -0.2767 5 N1 0.2824 -0.8878 -3.6275 N.3 1 noname -0.2990 6 C1 -1.5815 -1.5155 -2.0421 C.3 1 noname -0.0007 7 C2 -2.6089 -1.0891 -3.1343 C.3 1 noname 0.0565 8 C3 -3.9544 -0.8016 -0.9341 C.3 1 noname 0.1010 9 C4 -3.9956 -0.6994 -2.5312 C.3 1 noname 0.1041 10 C5 -2.7498 0.1425 -0.4154 C.3 1 noname 0.0202 11 C6 -1.3941 -0.2505 -1.1479 C.3 1 noname -0.0367 12 C7 -0.3335 -2.0268 -2.8471 C.3 1 noname 0.0203 13 C8 -2.1174 -2.6447 -1.0623 C.3 1 noname -0.0423 14 C9 -3.5955 -2.3241 -0.6557 C.3 1 noname -0.0203 15 C10 -2.0702 0.0209 -4.1075 C.3 1 noname -0.0273 16 C11 -2.9782 -2.2916 -3.8463 C.2 1 noname -0.0149 17 C12 -2.5348 0.3854 1.1561 C.3 1 noname 0.0725 18 C13 -0.6929 -3.2888 -3.7445 C.3 1 noname 0.0162 19 C14 -0.6263 -0.2184 -4.6104 C.3 1 noname -0.0005 20 C15 -2.0969 -3.3146 -4.2317 C.2 1 noname -0.0561 21 C16 -4.3469 -2.3640 -3.9996 C.2 1 noname 0.0246 22 C17 -1.4845 1.5572 1.5598 C.3 1 noname -0.0092 23 C18 1.5911 -1.1906 -4.2794 C.3 1 noname 0.0020 24 C19 -2.2370 -0.9173 1.9582 C.3 1 noname -0.0352 25 C20 -2.6336 -4.3431 -5.0308 C.2 1 noname -0.0639 26 C21 -4.8647 -3.3263 -4.8744 C.2 1 noname 0.0180 27 C22 -5.9062 0.7993 -0.5929 C.3 1 noname 0.0365 28 C23 -3.9953 -4.3026 -5.4030 C.2 1 noname -0.0286 29 C24 -1.8137 2.9324 0.9600 C.3 1 noname -0.0574 30 C25 -1.3656 1.8589 3.0688 C.3 1 noname -0.0574 31 C26 0.0107 1.4005 1.2327 C.3 1 noname -0.0574 32 C27 2.6485 -1.5960 -3.2479 C.3 1 noname -0.0224 33 C28 3.8283 -2.1395 -3.8610 C.2 1 noname -0.0948 34 C29 4.8223 -2.6059 -3.1082 C.2 1 noname -0.0986 35 H1 -4.2074 0.3346 -2.8085 H 1 noname 0.0649 36 H2 -3.0255 1.1063 -0.8518 H 1 noname 0.0363 37 H3 -0.9851 0.6233 -1.6828 H 1 noname 0.0278 38 H4 -0.6033 -0.5400 -0.4776 H 1 noname 0.0278 39 H5 0.3519 -2.3425 -2.0557 H 1 noname 0.0476 40 H6 -2.0600 -3.6462 -1.4857 H 1 noname 0.0274 41 H7 -1.4401 -2.7279 -0.2068 H 1 noname 0.0274 42 H8 -4.2290 -2.9806 -1.2603 H 1 noname 0.0297 43 H9 -3.7826 -2.6351 0.3680 H 1 noname 0.0297 44 H10 -2.7347 0.1158 -4.9712 H 1 noname 0.0290 45 H11 -2.0993 0.9955 -3.6106 H 1 noname 0.0290 46 H12 -0.4845 -4.1886 -3.1528 H 1 noname 0.0332 47 H13 -0.0956 -3.3589 -4.6496 H 1 noname 0.0332 48 H14 -0.6865 -0.8141 -5.5254 H 1 noname 0.0431 49 H15 -0.2069 0.7625 -4.8621 H 1 noname 0.0431 50 H16 1.4711 -1.9818 -5.0221 H 1 noname 0.0433 51 H17 1.9810 -0.3188 -4.8067 H 1 noname 0.0433 52 H18 -1.3463 -1.3933 1.5719 H 1 noname 0.0260 53 H19 -3.0426 -1.6361 2.0262 H 1 noname 0.0260 54 H20 -2.0479 -0.6104 2.9869 H 1 noname 0.0260 55 H21 -2.0326 -5.1074 -5.3388 H 1 noname 0.0626 56 H22 -4.1204 1.5691 1.2269 H 1 noname 0.2108 57 H23 -6.8721 0.8245 -0.0883 H 1 noname 0.0529 58 H24 -6.0512 0.9495 -1.6627 H 1 noname 0.0529 59 H25 -5.2692 1.5907 -0.1979 H 1 noname 0.0529 60 H26 -4.3517 -5.0026 -6.0490 H 1 noname 0.0651 61 H27 0.5523 2.2813 1.5776 H 1 noname 0.0237 62 H28 0.1378 1.2945 0.1553 H 1 noname 0.0237 63 H29 0.4013 0.5146 1.7335 H 1 noname 0.0237 64 H30 -0.6384 2.6559 3.2238 H 1 noname 0.0237 65 H31 -2.3358 2.1724 3.4542 H 1 noname 0.0237 66 H32 -1.0387 0.9615 3.5941 H 1 noname 0.0237 67 H33 -1.0640 3.6566 1.2786 H 1 noname 0.0237 68 H34 -2.7973 3.2526 1.3036 H 1 noname 0.0237 69 H35 -1.8133 2.8638 -0.1278 H 1 noname 0.0237 70 H36 2.2246 -2.3296 -2.5621 H 1 noname 0.0322 71 H37 2.9099 -0.7696 -2.5870 H 1 noname 0.0322 72 H38 -6.3716 -4.0232 -5.8276 H 1 noname 0.2183 73 H39 3.9155 -2.1547 -4.8589 H 1 noname 0.0570 74 H40 5.6481 -2.9207 -3.5510 H 1 noname 0.0534 75 H41 4.7735 -2.6445 -2.1102 H 1 noname 0.0534 @BOND 1 1 9 1 2 1 21 1 3 8 2 1 4 2 27 1 5 17 3 1 6 3 56 1 7 4 26 1 8 4 72 1 9 5 12 1 10 5 19 1 11 5 23 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 13 1 16 7 9 1 17 7 15 1 18 7 16 1 19 8 9 1 20 8 10 1 21 8 14 1 22 9 35 1 23 10 11 1 24 10 17 1 25 10 36 1 26 11 37 1 27 11 38 1 28 12 18 1 29 12 39 1 30 13 14 1 31 13 40 1 32 13 41 1 33 14 42 1 34 14 43 1 35 15 19 1 36 15 44 1 37 15 45 1 38 16 20 2 39 16 21 1 40 17 22 1 41 17 24 1 42 18 20 1 43 18 46 1 44 18 47 1 45 19 48 1 46 19 49 1 47 20 25 1 48 21 26 2 49 22 29 1 50 22 30 1 51 22 31 1 52 23 32 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 24 54 1 58 25 28 2 59 25 55 1 60 26 28 1 61 27 57 1 62 27 58 1 63 27 59 1 64 28 60 1 65 29 67 1 66 29 68 1 67 29 69 1 68 30 64 1 69 30 65 1 70 30 66 1 71 31 61 1 72 31 62 1 73 31 63 1 74 32 33 1 75 32 70 1 76 32 71 1 77 33 34 2 78 33 73 1 79 34 74 1 80 34 75 1 @SUBSTRUCTURE 1 noname 1