@MOLECULE 76956004 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7376 0.7341 -1.1347 O.3 1 noname -0.3823 2 O2 -2.9645 3.4003 -1.7177 O.3 1 noname -0.3861 3 O3 -1.2235 2.2547 -3.6280 O.3 1 noname -0.3778 4 O4 3.3727 1.8076 -1.1856 O.3 1 noname -0.3806 5 O5 -1.7804 6.0161 -0.3700 O.3 1 noname -0.3805 6 O6 -1.8927 4.4545 2.6841 O.3 1 noname -0.3808 7 O7 1.7583 -1.0494 -4.5355 O.3 1 noname -0.3956 8 N1 -0.3255 -0.5289 -0.0521 N.3 1 noname -0.2962 9 C1 0.9041 1.5756 -0.9782 C.3 1 noname 0.0245 10 C2 0.6394 0.8628 -2.3575 C.3 1 noname 0.0071 11 C3 -0.3845 0.9575 -0.3304 C.3 1 noname 0.0526 12 C4 0.7502 3.1862 -0.9488 C.3 1 noname -0.0226 13 C5 -1.5225 1.4764 -1.2708 C.3 1 noname 0.1361 14 C6 -0.6245 3.9059 -1.2510 C.3 1 noname 0.0209 15 C7 -1.8523 2.9838 -0.9063 C.3 1 noname 0.1056 16 C8 -0.9056 1.1264 -2.7192 C.3 1 noname 0.0945 17 C9 0.9361 -0.7199 -2.2056 C.3 1 noname 0.0124 18 C10 2.3403 1.1518 -0.3942 C.3 1 noname 0.0651 19 C11 1.0979 3.8290 0.4354 C.3 1 noname -0.0414 20 C12 -0.1214 4.6236 0.8848 C.3 1 noname 0.0122 21 C13 -0.5616 5.2398 -0.4470 C.3 1 noname 0.0685 22 C14 -2.3202 3.2028 0.6053 C.3 1 noname 0.0061 23 C15 -0.1133 -1.3812 -1.2429 C.3 1 noname 0.0069 24 C16 2.3619 -1.0242 -1.6324 C.3 1 noname -0.0413 25 C17 -1.2248 3.7468 1.6112 C.3 1 noname 0.0654 26 C18 2.6018 -0.3712 -0.2551 C.3 1 noname -0.0254 27 C19 0.8501 -1.5325 -3.5525 C.3 1 noname 0.0504 28 C20 -1.3578 -1.1081 0.8583 C.3 1 noname -0.0042 29 C21 -0.2708 2.7612 -4.5661 C.3 1 noname 0.0361 30 C22 -1.3171 -0.4804 2.2654 C.3 1 noname -0.0524 31 C23 4.7153 1.6179 -0.6920 C.3 1 noname 0.0360 32 C24 -1.6557 7.2486 0.3721 C.3 1 noname 0.0360 33 C25 -1.0981 4.8013 3.8377 C.3 1 noname 0.0360 34 H1 1.3444 1.2731 -3.0783 H 1 noname 0.0345 35 H2 -0.4157 1.4156 0.6147 H 1 noname 0.0506 36 H3 1.4689 3.5776 -1.6782 H 1 noname 0.0315 37 H4 -0.6876 4.2177 -2.2910 H 1 noname 0.0363 38 H5 -1.4145 0.1437 -3.1719 H 1 noname 0.0638 39 H6 2.4501 1.5114 0.6322 H 1 noname 0.0609 40 H7 1.3122 3.1500 1.2429 H 1 noname 0.0274 41 H8 1.9455 4.5134 0.3251 H 1 noname 0.0274 42 H9 0.2616 5.4172 1.5288 H 1 noname 0.0356 43 H10 0.2515 5.8526 -0.8841 H 1 noname 0.0610 44 H11 -3.1526 3.9178 0.6149 H 1 noname 0.0324 45 H12 -2.7438 2.2699 0.9906 H 1 noname 0.0324 46 H13 -1.0679 -1.5302 -1.7344 H 1 noname 0.0437 47 H14 0.2195 -2.3811 -0.9290 H 1 noname 0.0437 48 H15 2.5107 -2.1088 -1.4866 H 1 noname 0.0274 49 H16 3.1136 -0.6912 -2.3551 H 1 noname 0.0274 50 H17 -0.7690 2.8634 2.0732 H 1 noname 0.0607 51 H18 1.9904 -0.7783 0.5403 H 1 noname 0.0293 52 H19 3.6258 -0.6280 0.0768 H 1 noname 0.0293 53 H20 -0.1520 -1.5016 -3.9510 H 1 noname 0.0569 54 H21 1.0817 -2.5822 -3.3474 H 1 noname 0.0569 55 H22 -3.3582 1.1009 -1.7971 H 1 noname 0.2111 56 H23 -3.7062 2.8280 -1.4250 H 1 noname 0.2109 57 H24 -2.3470 -0.9916 0.4283 H 1 noname 0.0427 58 H25 -1.1942 -2.1853 0.9783 H 1 noname 0.0427 59 H26 -0.7693 3.4487 -5.2756 H 1 noname 0.0529 60 H27 0.2418 1.9904 -5.1531 H 1 noname 0.0529 61 H28 0.4766 3.3517 -4.0263 H 1 noname 0.0529 62 H29 -2.0806 -0.9269 2.8905 H 1 noname 0.0243 63 H30 -1.5628 0.5696 2.2630 H 1 noname 0.0243 64 H31 -0.3172 -0.6191 2.6901 H 1 noname 0.0243 65 H32 1.6253 -1.6389 -5.3083 H 1 noname 0.2100 66 H33 5.4037 2.2615 -1.2226 H 1 noname 0.0529 67 H34 4.7682 1.8054 0.3888 H 1 noname 0.0529 68 H35 5.0580 0.5820 -0.8985 H 1 noname 0.0529 69 H36 -2.6147 7.7667 0.3797 H 1 noname 0.0529 70 H37 -1.3542 7.0273 1.3959 H 1 noname 0.0529 71 H38 -0.9042 7.8820 -0.0992 H 1 noname 0.0529 72 H39 -1.7200 5.3262 4.5628 H 1 noname 0.0529 73 H40 -0.6995 3.8935 4.2906 H 1 noname 0.0529 74 H41 -0.2745 5.4462 3.5311 H 1 noname 0.0529 @BOND 1 1 13 1 2 1 55 1 3 15 2 1 4 2 56 1 5 16 3 1 6 3 29 1 7 4 18 1 8 4 31 1 9 21 5 1 10 5 32 1 11 25 6 1 12 6 33 1 13 7 27 1 14 7 65 1 15 8 11 1 16 8 23 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 12 1 21 9 18 1 22 10 16 1 23 10 17 1 24 10 34 1 25 11 13 1 26 11 35 1 27 12 14 1 28 12 19 1 29 12 36 1 30 13 15 1 31 13 16 1 32 14 15 1 33 14 21 1 34 14 37 1 35 15 22 1 36 16 38 1 37 17 23 1 38 17 24 1 39 17 27 1 40 18 26 1 41 18 39 1 42 19 20 1 43 19 40 1 44 19 41 1 45 20 21 1 46 20 25 1 47 20 42 1 48 21 43 1 49 22 25 1 50 22 44 1 51 22 45 1 52 23 46 1 53 23 47 1 54 24 26 1 55 24 48 1 56 24 49 1 57 25 50 1 58 26 51 1 59 26 52 1 60 27 53 1 61 27 54 1 62 28 30 1 63 28 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 30 64 1 71 31 66 1 72 31 67 1 73 31 68 1 74 32 69 1 75 32 70 1 76 32 71 1 77 33 72 1 78 33 73 1 79 33 74 1 @SUBSTRUCTURE 1 noname 1